109911-96-8 (C28H24N6OS)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)/C=N/NC(=S)N2C(=NC(=C2O)/C=C/3\C=NC4=CC=CC=C43)CCNC5=CC=CC=C5

InChI

InChI=1S/C28H24N6OS/c35-27-25(17-21-19-30-24-14-8-7-13-23(21)24)32-26(15-16-29-22-11-5-2-6-12-22)34(27)28(36)33-31-18-20-9-3-1-4-10-20/h1-14,17-19,29,35H,15-16H2,(H,33,36)/b21-17+,31-18+

InChIKey

OTQCUOHHFOSGSP-XVQXTDRJSA-N

Compound name

2-(2-anilinoethyl)-N-[(E)-benzylideneamino]-5-hydroxy-4-[(Z)-indol-3-ylidenemethyl]imidazole-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]+	493.180496	214.8
[M+Na]+	515.162438	221.4
[M-H]-	491.165944	225.5
[M+NH4]+	510.207043	222.1
[M+K]+	531.136378	212.1
[M+H-H2O]+	475.170480	204.3
[M+HCOO]-	537.171421	232.9
[M+CH3COO]-	551.187071	222.3
[M+Na-2H]-	513.147886	215.0
[M]+	492.17267142	216.5
[M]-	492.17376858	216.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.180496

214.8

[M+Na]+

515.162438

221.4

[M-H]-

491.165944

225.5

[M+NH4]+

510.207043

222.1

[M+K]+

531.136378

212.1

[M+H-H2O]+

475.170480

204.3

[M+HCOO]-

537.171421

232.9

[M+CH3COO]-

551.187071

222.3

[M+Na-2H]-

513.147886

215.0

[M]+

492.17267142

216.5

[M]-

492.17376858

216.5

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

109911-96-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe