CID 2733317

1-cyanothioformanilide

Structural Information

Molecular Formula
C8H6N2S
SMILES
C1=CC=C(C=C1)NC(=S)C#N
InChI
InChI=1S/C8H6N2S/c9-6-8(11)10-7-4-2-1-3-5-7/h1-5H,(H,10,11)
InChIKey
GWWTVLNRPMKCKS-UHFFFAOYSA-N
Compound name
1-cyano-N-phenylmethanethioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

162.02516 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.03244 139.5
[M+Na]+ 185.01438 149.1
[M-H]- 161.01788 143.4
[M+NH4]+ 180.05898 158.4
[M+K]+ 200.98832 145.7
[M+H-H2O]+ 145.02242 127.3
[M+HCOO]- 207.02336 155.7
[M+CH3COO]- 221.03901 190.1
[M+Na-2H]- 182.99983 143.3
[M]+ 162.02461 134.1
[M]- 162.02571 134.1
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

patents stripe