CID 2814549

Ccg-50832

Structural Information

Molecular Formula
C19H16N4S
SMILES
C=CCSC(=NC1=CC=CC=C1)C(C#N)C2=NC3=CC=CC=C3N2
InChI
InChI=1S/C19H16N4S/c1-2-12-24-19(21-14-8-4-3-5-9-14)15(13-20)18-22-16-10-6-7-11-17(16)23-18/h2-11,15H,1,12H2,(H,22,23)
InChIKey
HZILCQONIALCAS-UHFFFAOYSA-N
Compound name
prop-2-enyl 2-(1H-benzimidazol-2-yl)-2-cyano-N-phenylethanimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

332.10956 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.116836 187.7
[M+Na]+ 355.098778 197.6
[M-H]- 331.102284 190.9
[M+NH4]+ 350.143383 199.9
[M+K]+ 371.072718 188.8
[M+H-H2O]+ 315.106820 172.0
[M+HCOO]- 377.107761 200.4
[M+CH3COO]- 391.123411 195.7
[M+Na-2H]- 353.084226 188.2
[M]+ 332.10901142 184.1
[M]- 332.11010858 184.1
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.