PubChemLite - 109901-91-9 (C28H27N7OS)

Structural Information

Molecular Formula

SMILES

CC1=CC=CC=C1/C(=N\NC2=CC=C(C=C2)N(C)C)/N=NC(=S)N3C(=N/C(=C/C4=CC=CC=C4)/C3=O)C

InChI

InChI=1S/C28H27N7OS/c1-19-10-8-9-13-24(19)26(31-30-22-14-16-23(17-15-22)34(3)4)32-33-28(37)35-20(2)29-25(27(35)36)18-21-11-6-5-7-12-21/h5-18,30H,1-4H3/b25-18+,31-26+,33-32?

InChIKey

ADUUTVQGWLLENU-ZBFPIDHQSA-N

Compound name

(4E)-4-benzylidene-N-[(E)-N-[4-(dimethylamino)anilino]-C-(2-methylphenyl)carbonimidoyl]imino-2-methyl-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]+	510.20705	228.1
[M+Na]+	532.18899	232.8
[M-H]-	508.19249	243.3
[M+NH4]+	527.23359	234.8
[M+K]+	548.16293	226.6
[M+H-H2O]+	492.19703	215.0
[M+HCOO]-	554.19797	250.8
[M+CH3COO]-	568.21362	261.3
[M+Na-2H]-	530.17444	226.8
[M]+	509.19922	231.0
[M]-	509.20032	231.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

510.20705

228.1

[M+Na]+

532.18899

232.8

[M-H]-

508.19249

243.3

[M+NH4]+

527.23359

234.8

[M+K]+

548.16293

226.6

[M+H-H2O]+

492.19703

215.0

[M+HCOO]-

554.19797

250.8

[M+CH3COO]-

568.21362

261.3

[M+Na-2H]-

530.17444

226.8

[M]+

509.19922

231.0

[M]-

509.20032

231.0

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

109901-91-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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