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]+ 293.085556 176.5
[M+Na]+ 315.067498 185.1
[M-H]- 291.071004 177.4
[M+NH4]+ 310.112103 188.9
[M+K]+ 331.041438 175.9
[M+H-H2O]+ 275.075540 162.2
[M+HCOO]- 337.076481 185.1
[M+CH3COO]- 351.092131 183.7
[M+Na-2H]- 313.052946 176.3
[M]+ 292.07773142 166.5
[M]- 292.07882858 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.