PubChemLite - 109901-82-8 (C28H27N5OS)

Structural Information

Molecular Formula

SMILES

CC1=CC=CC=C1/C=N/NC(=S)N2C(=N/C(=C/C3=CC=CC=C3)/C2=O)CCNC4=CC=CC=C4C

InChI

InChI=1S/C28H27N5OS/c1-20-10-6-8-14-23(20)19-30-32-28(35)33-26(16-17-29-24-15-9-7-11-21(24)2)31-25(27(33)34)18-22-12-4-3-5-13-22/h3-15,18-19,29H,16-17H2,1-2H3,(H,32,35)/b25-18+,30-19+

InChIKey

ABHWLVATSRVRBC-GKVFSHECSA-N

Compound name

(4E)-4-benzylidene-2-[2-(2-methylanilino)ethyl]-N-[(E)-(2-methylphenyl)methylideneamino]-5-oxoimidazole-1-carbothioamide

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]+	482.20091	220.0
[M+Na]+	504.18285	225.7
[M-H]-	480.18635	231.2
[M+NH4]+	499.22745	226.7
[M+K]+	520.15679	216.3
[M+H-H2O]+	464.19089	208.1
[M+HCOO]-	526.19183	238.4
[M+CH3COO]-	540.20748	227.2
[M+Na-2H]-	502.16830	217.7
[M]+	481.19308	220.8
[M]-	481.19418	220.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.20091

220.0

[M+Na]+

504.18285

225.7

[M-H]-

480.18635

231.2

[M+NH4]+

499.22745

226.7

[M+K]+

520.15679

216.3

[M+H-H2O]+

464.19089

208.1

[M+HCOO]-

526.19183

238.4

[M+CH3COO]-

540.20748

227.2

[M+Na-2H]-

502.16830

217.7

[M]+

481.19308

220.8

[M]-

481.19418

220.8

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

109901-82-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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