PubChemLite - Nsc696789 (C19H19N5O3S)

Structural Information

Molecular Formula

SMILES

C/C=C/C=NC1=C(N2CCCC2=C1C#N)C(=O)NC3=CC=C(C=C3)S(=O)(=O)N

InChI

InChI=1S/C19H19N5O3S/c1-2-3-10-22-17-15(12-20)16-5-4-11-24(16)18(17)19(25)23-13-6-8-14(9-7-13)28(21,26)27/h2-3,6-10H,4-5,11H2,1H3,(H,23,25)(H2,21,26,27)/b3-2+,22-10?

InChIKey

WOAQQAFZXZKOBG-FMXNKUOSSA-N

Compound name

2-[[(E)-but-2-enylidene]amino]-1-cyano-N-(4-sulfamoylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide

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]+	398.12813	208.0
[M+Na]+	420.11007	217.0
[M-H]-	396.11357	213.9
[M+NH4]+	415.15467	220.6
[M+K]+	436.08401	210.6
[M+H-H2O]+	380.11811	193.8
[M+HCOO]-	442.11905	222.6
[M+CH3COO]-	456.13470	233.3
[M+Na-2H]-	418.09552	205.8
[M]+	397.12030	204.6
[M]-	397.12140	204.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

398.12813

208.0

[M+Na]+

420.11007

217.0

[M-H]-

396.11357

213.9

[M+NH4]+

415.15467

220.6

[M+K]+

436.08401

210.6

[M+H-H2O]+

380.11811

193.8

[M+HCOO]-

442.11905

222.6

[M+CH3COO]-

456.13470

233.3

[M+Na-2H]-

418.09552

205.8

[M]+

397.12030

204.6

[M]-

397.12140

204.6

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

Nsc696789

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe