CID 2771312

53744-76-6

Structural Information

Molecular Formula
C9H8N2S
SMILES
C1=CC=C(C=C1)NC(=S)CC#N
InChI
InChI=1S/C9H8N2S/c10-7-6-9(12)11-8-4-2-1-3-5-8/h1-5H,6H2,(H,11,12)
InChIKey
HHYZGTJSYORMHK-UHFFFAOYSA-N
Compound name
2-cyano-N-phenylethanethioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

51
Patents

176.04082 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.048096 143.3
[M+Na]+ 199.030038 152.5
[M-H]- 175.033544 147.1
[M+NH4]+ 194.074643 161.7
[M+K]+ 215.003978 148.9
[M+H-H2O]+ 159.038080 130.9
[M+HCOO]- 221.039021 159.2
[M+CH3COO]- 235.054671 192.8
[M+Na-2H]- 197.015486 146.7
[M]+ 176.04027142 138.2
[M]- 176.04136858 138.2
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