PubChemLite - 71701-32-1 (C28H29N3O4S)

Structural Information

Molecular Formula

SMILES

CCN(CCOC(=O)NC1=CC=CC=C1)C2=CC(=C(C=C2)C=C(C#N)S(=O)(=O)C3=CC=C(C=C3)C)C

InChI

InChI=1S/C28H29N3O4S/c1-4-31(16-17-35-28(32)30-24-8-6-5-7-9-24)25-13-12-23(22(3)18-25)19-27(20-29)36(33,34)26-14-10-21(2)11-15-26/h5-15,18-19H,4,16-17H2,1-3H3,(H,30,32)

InChIKey

HMKGGKYUONJYEL-UHFFFAOYSA-N

Compound name

2-[4-[2-cyano-2-(4-methylphenyl)sulfonylethenyl]-N-ethyl-3-methylanilino]ethyl N-phenylcarbamate

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]+	504.19515	237.2
[M+Na]+	526.17709	242.7
[M-H]-	502.18059	244.7
[M+NH4]+	521.22169	242.4
[M+K]+	542.15103	236.3
[M+H-H2O]+	486.18513	220.1
[M+HCOO]-	548.18607	249.3
[M+CH3COO]-	562.20172	251.6
[M+Na-2H]-	524.16254	234.1
[M]+	503.18732	235.8
[M]-	503.18842	235.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

504.19515

237.2

[M+Na]+

526.17709

242.7

[M-H]-

502.18059

244.7

[M+NH4]+

521.22169

242.4

[M+K]+

542.15103

236.3

[M+H-H2O]+

486.18513

220.1

[M+HCOO]-

548.18607

249.3

[M+CH3COO]-

562.20172

251.6

[M+Na-2H]-

524.16254

234.1

[M]+

503.18732

235.8

[M]-

503.18842

235.8

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

71701-32-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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