PubChemLite - Chembl1087428 (C23H20FN7O5S)

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)OCN6C=NN=N6)O

InChI

InChI=1S/C23H20FN7O5S/c24-14-3-6-18-16(9-14)21(32)20(23(33)31(18)8-7-13-1-2-13)22-26-17-5-4-15(10-19(17)37(34,35)27-22)36-12-30-11-25-28-29-30/h3-6,9-11,13,32H,1-2,7-8,12H2,(H,26,27)

InChIKey

MTJWMCOMUPTJDC-UHFFFAOYSA-N

Compound name

1-(2-cyclopropylethyl)-3-[1,1-dioxo-7-(tetrazol-1-ylmethoxy)-4H-1lambda6,2,4-benzothiadiazin-3-yl]-6-fluoro-4-hydroxyquinolin-2-one

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]+	526.13033	233.8
[M+Na]+	548.11227	247.7
[M-H]-	524.11577	237.0
[M+NH4]+	543.15687	230.9
[M+K]+	564.08621	236.3
[M+H-H2O]+	508.12031	223.3
[M+HCOO]-	570.12125	240.0
[M+CH3COO]-	584.13690	238.4
[M+Na-2H]-	546.09772	233.2
[M]+	525.12250	241.1
[M]-	525.12360	241.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

526.13033

233.8

[M+Na]+

548.11227

247.7

[M-H]-

524.11577

237.0

[M+NH4]+

543.15687

230.9

[M+K]+

564.08621

236.3

[M+H-H2O]+

508.12031

223.3

[M+HCOO]-

570.12125

240.0

[M+CH3COO]-

584.13690

238.4

[M+Na-2H]-

546.09772

233.2

[M]+

525.12250

241.1

[M]-

525.12360

241.1

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

Chembl1087428

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe