CID 3002868

Nsc652040

Structural Information

Molecular Formula
C18H12N4OS
SMILES
C1C(=O)N(/C(=C(\C#N)/C2=NC3=CC=CC=C3N2)/S1)C4=CC=CC=C4
InChI
InChI=1S/C18H12N4OS/c19-10-13(17-20-14-8-4-5-9-15(14)21-17)18-22(16(23)11-24-18)12-6-2-1-3-7-12/h1-9H,11H2,(H,20,21)/b18-13-
InChIKey
MVAFUUKNQCWZLZ-AQTBWJFISA-N
Compound name
(2Z)-2-(1H-benzimidazol-2-yl)-2-(4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

332.07318 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.08046 184.9
[M+Na]+ 355.06240 197.0
[M-H]- 331.06590 189.2
[M+NH4]+ 350.10700 197.2
[M+K]+ 371.03634 187.4
[M+H-H2O]+ 315.07044 169.6
[M+HCOO]- 377.07138 195.2
[M+CH3COO]- 391.08703 193.2
[M+Na-2H]- 353.04785 182.2
[M]+ 332.07263 179.3
[M]- 332.07373 179.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.