PubChemLite - Schembl6739210 (C24H23FN4O5S)

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)CCC(=O)N)O

InChI

InChI=1S/C24H23FN4O5S/c25-15-5-7-18-16(12-15)22(31)21(24(32)29(18)10-9-13-1-2-13)23-27-17-6-3-14(4-8-20(26)30)11-19(17)35(33,34)28-23/h3,5-7,11-13,31H,1-2,4,8-10H2,(H2,26,30)(H,27,28)

InChIKey

BXLIWCWRGRZGFE-UHFFFAOYSA-N

Compound name

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

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]+	499.14461	215.9
[M+Na]+	521.12655	226.3
[M-H]-	497.13005	219.0
[M+NH4]+	516.17115	216.8
[M+K]+	537.10049	217.0
[M+H-H2O]+	481.13459	206.4
[M+HCOO]-	543.13553	222.7
[M+CH3COO]-	557.15118	221.3
[M+Na-2H]-	519.11200	216.1
[M]+	498.13678	220.4
[M]-	498.13788	220.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.14461

215.9

[M+Na]+

521.12655

226.3

[M-H]-

497.13005

219.0

[M+NH4]+

516.17115

216.8

[M+K]+

537.10049

217.0

[M+H-H2O]+

481.13459

206.4

[M+HCOO]-

543.13553

222.7

[M+CH3COO]-

557.15118

221.3

[M+Na-2H]-

519.11200

216.1

[M]+

498.13678

220.4

[M]-

498.13788

220.4

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

Schembl6739210

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe