CID 135537760

109911-96-8

Structural Information

Molecular Formula
C28H24N6OS
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

compound 2d structure
1
Annotation Hits

0
References

0
Patents

492.17322 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.18050 214.8
[M+Na]+ 515.16244 221.4
[M-H]- 491.16594 225.5
[M+NH4]+ 510.20704 222.1
[M+K]+ 531.13638 212.1
[M+H-H2O]+ 475.17048 204.3
[M+HCOO]- 537.17142 232.9
[M+CH3COO]- 551.18707 222.3
[M+Na-2H]- 513.14789 215.0
[M]+ 492.17267 216.5
[M]- 492.17377 216.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.