109901-83-9 (C28H28N6OS)

Structural Information

Molecular Formula

SMILES

CN(C)C1=CC=C(C=C1)NCCC2=N/C(=C/C3=CC=CC=C3)/C(=O)N2C(=S)N/N=C/C4=CC=CC=C4

InChI

InChI=1S/C28H28N6OS/c1-33(2)24-15-13-23(14-16-24)29-18-17-26-31-25(19-21-9-5-3-6-10-21)27(35)34(26)28(36)32-30-20-22-11-7-4-8-12-22/h3-16,19-20,29H,17-18H2,1-2H3,(H,32,36)/b25-19+,30-20+

InChIKey

SUPFKEMJBUHBGG-CGUDFOFQSA-N

Compound name

(4E)-4-benzylidene-N-[(E)-benzylideneamino]-2-[2-[4-(dimethylamino)anilino]ethyl]-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]+	497.211806	221.7
[M+Na]+	519.193748	225.6
[M-H]-	495.197254	233.9
[M+NH4]+	514.238353	227.8
[M+K]+	535.167688	217.8
[M+H-H2O]+	479.201790	209.2
[M+HCOO]-	541.202731	241.6
[M+CH3COO]-	555.218381	251.7
[M+Na-2H]-	517.179196	220.8
[M]+	496.20398142	222.7
[M]-	496.20507858	222.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.211806

221.7

[M+Na]+

519.193748

225.6

[M-H]-

495.197254

233.9

[M+NH4]+

514.238353

227.8

[M+K]+

535.167688

217.8

[M+H-H2O]+

479.201790

209.2

[M+HCOO]-

541.202731

241.6

[M+CH3COO]-

555.218381

251.7

[M+Na-2H]-

517.179196

220.8

[M]+

496.20398142

222.7

[M]-

496.20507858

222.7

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

109901-83-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe