CID 2757967

21504-96-1

Structural Information

Molecular Formula
C9H9N3S
SMILES
CSC(=NC1=CC=CC=C1)NC#N
InChI
InChI=1S/C9H9N3S/c1-13-9(11-7-10)12-8-5-3-2-4-6-8/h2-6H,1H3,(H,11,12)
InChIKey
CVUFVECDCYUJCL-UHFFFAOYSA-N
Compound name
methyl N-cyano-N'-phenylcarbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

41
Patents

191.05171 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.058986 147.1
[M+Na]+ 214.040928 155.9
[M-H]- 190.044434 151.9
[M+NH4]+ 209.085533 165.3
[M+K]+ 230.014868 153.1
[M+H-H2O]+ 174.048970 133.9
[M+HCOO]- 236.049911 165.1
[M+CH3COO]- 250.065561 198.4
[M+Na-2H]- 212.026376 151.2
[M]+ 191.05116142 142.7
[M]- 191.05225858 142.7
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