PubChemLite - Schembl1522284 (C21H21N5O6S2)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)NC1=CC2=C(C=C1)NC(=NS2(=O)=O)C3=C(C4=CC=CC=C4N(C3=O)NC5CCC5)O

InChI

InChI=1S/C21H21N5O6S2/c1-33(29,30)24-13-9-10-15-17(11-13)34(31,32)25-20(22-15)18-19(27)14-7-2-3-8-16(14)26(21(18)28)23-12-5-4-6-12/h2-3,7-12,23-24,27H,4-6H2,1H3,(H,22,25)

InChIKey

RJCFDNPXJHECBO-UHFFFAOYSA-N

Compound name

N-[3-[1-(cyclobutylamino)-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]methanesulfonamide

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]+	504.10060	209.3
[M+Na]+	526.08254	213.5
[M-H]-	502.08604	211.3
[M+NH4]+	521.12714	207.0
[M+K]+	542.05648	210.4
[M+H-H2O]+	486.09058	193.3
[M+HCOO]-	548.09152	211.6
[M+CH3COO]-	562.10717	239.4
[M+Na-2H]-	524.06799	215.6
[M]+	503.09277	218.8
[M]-	503.09387	218.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

504.10060

209.3

[M+Na]+

526.08254

213.5

[M-H]-

502.08604

211.3

[M+NH4]+

521.12714

207.0

[M+K]+

542.05648

210.4

[M+H-H2O]+

486.09058

193.3

[M+HCOO]-

548.09152

211.6

[M+CH3COO]-

562.10717

239.4

[M+Na-2H]-

524.06799

215.6

[M]+

503.09277

218.8

[M]-

503.09387

218.8

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

Schembl1522284

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe