PubChemLite - Schembl7484751 (C19H18ClN5O3S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)/C=C/C(=O)NC2=NN=C(S2)NCCC3=CC=C(C=C3)S(=O)(=O)N)Cl

InChI

InChI=1S/C19H18ClN5O3S2/c20-16-4-2-1-3-14(16)7-10-17(26)23-19-25-24-18(29-19)22-12-11-13-5-8-15(9-6-13)30(21,27)28/h1-10H,11-12H2,(H,22,24)(H2,21,27,28)(H,23,25,26)/b10-7+

InChIKey

NWSMOKGGUWXEMN-JXMROGBWSA-N

Compound name

(E)-3-(2-chlorophenyl)-N-[5-[2-(4-sulfamoylphenyl)ethylamino]-1,3,4-thiadiazol-2-yl]prop-2-enamide

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]+	464.06124	204.5
[M+Na]+	486.04318	211.7
[M-H]-	462.04668	211.3
[M+NH4]+	481.08778	212.3
[M+K]+	502.01712	202.7
[M+H-H2O]+	446.05122	196.4
[M+HCOO]-	508.05216	213.0
[M+CH3COO]-	522.06781	230.4
[M+Na-2H]-	484.02863	205.6
[M]+	463.05341	207.9
[M]-	463.05451	207.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.06124

204.5

[M+Na]+

486.04318

211.7

[M-H]-

462.04668

211.3

[M+NH4]+

481.08778

212.3

[M+K]+

502.01712

202.7

[M+H-H2O]+

446.05122

196.4

[M+HCOO]-

508.05216

213.0

[M+CH3COO]-

522.06781

230.4

[M+Na-2H]-

484.02863

205.6

[M]+

463.05341

207.9

[M]-

463.05451

207.9

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

Schembl7484751

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe