PubChemLite - Schembl7487781 (C19H17N5O3S3)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C=C(S2)C(=O)NC3=NN=C(S3)NCCC4=CC=C(C=C4)S(=O)(=O)N

InChI

InChI=1S/C19H17N5O3S3/c20-30(26,27)14-7-5-12(6-8-14)9-10-21-18-23-24-19(29-18)22-17(25)16-11-13-3-1-2-4-15(13)28-16/h1-8,11H,9-10H2,(H,21,23)(H2,20,26,27)(H,22,24,25)

InChIKey

MALAMESXAYDMPB-UHFFFAOYSA-N

Compound name

N-[5-[2-(4-sulfamoylphenyl)ethylamino]-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-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]+	460.05663	200.8
[M+Na]+	482.03857	210.3
[M-H]-	458.04207	208.4
[M+NH4]+	477.08317	211.2
[M+K]+	498.01251	201.9
[M+H-H2O]+	442.04661	195.1
[M+HCOO]-	504.04755	210.6
[M+CH3COO]-	518.06320	209.2
[M+Na-2H]-	480.02402	204.9
[M]+	459.04880	204.7
[M]-	459.04990	204.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

460.05663

200.8

[M+Na]+

482.03857

210.3

[M-H]-

458.04207

208.4

[M+NH4]+

477.08317

211.2

[M+K]+

498.01251

201.9

[M+H-H2O]+

442.04661

195.1

[M+HCOO]-

504.04755

210.6

[M+CH3COO]-

518.06320

209.2

[M+Na-2H]-

480.02402

204.9

[M]+

459.04880

204.7

[M]-

459.04990

204.7

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

Schembl7487781

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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