PubChemLite - Schembl6234934 (C23H19FN4O5S)

Structural Information

Molecular Formula

SMILES

C1CC1CCN2C3=C(C=C(C=C3)F)C(=C(C2=O)C4=NS(=O)(=O)C5=C(N4)C=CC(=C5)OCC#N)O

InChI

InChI=1S/C23H19FN4O5S/c24-14-3-6-18-16(11-14)21(29)20(23(30)28(18)9-7-13-1-2-13)22-26-17-5-4-15(33-10-8-25)12-19(17)34(31,32)27-22/h3-6,11-13,29H,1-2,7,9-10H2,(H,26,27)

InChIKey

XTKAPNLPOINGIW-UHFFFAOYSA-N

Compound name

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

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]+	483.11330	214.5
[M+Na]+	505.09524	232.0
[M-H]-	481.09874	218.2
[M+NH4]+	500.13984	217.7
[M+K]+	521.06918	218.5
[M+H-H2O]+	465.10328	201.3
[M+HCOO]-	527.10422	221.0
[M+CH3COO]-	541.11987	220.9
[M+Na-2H]-	503.08069	216.4
[M]+	482.10547	216.6
[M]-	482.10657	216.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.11330

214.5

[M+Na]+

505.09524

232.0

[M-H]-

481.09874

218.2

[M+NH4]+

500.13984

217.7

[M+K]+

521.06918

218.5

[M+H-H2O]+

465.10328

201.3

[M+HCOO]-

527.10422

221.0

[M+CH3COO]-

541.11987

220.9

[M+Na-2H]-

503.08069

216.4

[M]+

482.10547

216.6

[M]-

482.10657

216.6

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

Schembl6234934

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe