PubChemLite - Schembl7484808 (C19H19N5O3S2)

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

InChI

InChI=1S/C19H19N5O3S2/c20-29(26,27)16-9-6-15(7-10-16)12-13-21-18-23-24-19(28-18)22-17(25)11-8-14-4-2-1-3-5-14/h1-11H,12-13H2,(H,21,23)(H2,20,26,27)(H,22,24,25)/b11-8+

InChIKey

MFUGIRRFFHHFFV-DHZHZOJOSA-N

Compound name

(E)-3-phenyl-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]+	430.10021	197.1
[M+Na]+	452.08215	203.3
[M-H]-	428.08565	203.4
[M+NH4]+	447.12675	205.1
[M+K]+	468.05609	195.1
[M+H-H2O]+	412.09019	188.1
[M+HCOO]-	474.09113	210.2
[M+CH3COO]-	488.10678	225.8
[M+Na-2H]-	450.06760	199.4
[M]+	429.09238	198.1
[M]-	429.09348	198.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

430.10021

197.1

[M+Na]+

452.08215

203.3

[M-H]-

428.08565

203.4

[M+NH4]+

447.12675

205.1

[M+K]+

468.05609

195.1

[M+H-H2O]+

412.09019

188.1

[M+HCOO]-

474.09113

210.2

[M+CH3COO]-

488.10678

225.8

[M+Na-2H]-

450.06760

199.4

[M]+

429.09238

198.1

[M]-

429.09348

198.1

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

Schembl7484808

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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