PubChemLite - Carbamic acid, 3-[1-(2-cyclopropylethyl)-6-fluoro-4-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl]-1,1-dioxo-1,4-dihydro-benzo[1,2,4]thiadiazin-7-yl,methyl ester (C23H21FN4O6S)

Structural Information

Molecular Formula

SMILES

COC(=O)NC1=CC2=C(C=C1)NC(=NS2(=O)=O)C3=C(C4=C(C=CC(=C4)F)N(C3=O)CCC5CC5)O

InChI

InChI=1S/C23H21FN4O6S/c1-34-23(31)25-14-5-6-16-18(11-14)35(32,33)27-21(26-16)19-20(29)15-10-13(24)4-7-17(15)28(22(19)30)9-8-12-2-3-12/h4-7,10-12,29H,2-3,8-9H2,1H3,(H,25,31)(H,26,27)

InChIKey

ZIPMTGMZCJHWAZ-UHFFFAOYSA-N

Compound name

methyl N-[3-[1-(2-cyclopropylethyl)-6-fluoro-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]carbamate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	501.12386	215.7
[M+Na]+	523.10580	226.3
[M-H]-	499.10930	219.5
[M+NH4]+	518.15040	216.8
[M+K]+	539.07974	218.1
[M+H-H2O]+	483.11384	206.3
[M+HCOO]-	545.11478	223.5
[M+CH3COO]-	559.13043	221.6
[M+Na-2H]-	521.09125	217.5
[M]+	500.11603	222.0
[M]-	500.11713	222.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.12386

215.7

[M+Na]+

523.10580

226.3

[M-H]-

499.10930

219.5

[M+NH4]+

518.15040

216.8

[M+K]+

539.07974

218.1

[M+H-H2O]+

483.11384

206.3

[M+HCOO]-

545.11478

223.5

[M+CH3COO]-

559.13043

221.6

[M+Na-2H]-

521.09125

217.5

[M]+

500.11603

222.0

[M]-

500.11713

222.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Carbamic acid, 3-[1-(2-cyclopropylethyl)-6-fluoro-4-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl]-1,1-dioxo-1,4-dihydro-benzo[1,2,4]thiadiazin-7-yl,methyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe