CID 5465579

Nsc655396

Structural Information

Molecular Formula
C16H12N4S
SMILES
C1=CC=C(C=C1)NC(=S)C(=C2NC3=CC=CC=C3N2)C#N
InChI
InChI=1S/C16H12N4S/c17-10-12(16(21)18-11-6-2-1-3-7-11)15-19-13-8-4-5-9-14(13)20-15/h1-9,19-20H,(H,18,21)
InChIKey
WRZWYPQVGVEXRN-UHFFFAOYSA-N
Compound name
2-cyano-2-(1,3-dihydrobenzimidazol-2-ylidene)-N-phenylethanethioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

292.07828 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.08556 176.5
[M+Na]+ 315.06750 185.1
[M-H]- 291.07100 177.4
[M+NH4]+ 310.11210 188.9
[M+K]+ 331.04144 175.9
[M+H-H2O]+ 275.07554 162.2
[M+HCOO]- 337.07648 185.1
[M+CH3COO]- 351.09213 183.7
[M+Na-2H]- 313.05295 176.3
[M]+ 292.07773 166.5
[M]- 292.07883 166.5
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.