CID 14275686

112941-27-2

Structural Information

Molecular Formula
C9H9N3S
SMILES
C1=CC=C(C(=C1)CSC(=N)N)C#N
InChI
InChI=1S/C9H9N3S/c10-5-7-3-1-2-4-8(7)6-13-9(11)12/h1-4H,6H2,(H3,11,12)
InChIKey
YAHINWSRTLILGF-UHFFFAOYSA-N
Compound name
(2-cyanophenyl)methyl carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

191.05171 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.058986 148.0
[M+Na]+ 214.040928 156.9
[M-H]- 190.044434 151.3
[M+NH4]+ 209.085533 165.4
[M+K]+ 230.014868 153.2
[M+H-H2O]+ 174.048970 135.3
[M+HCOO]- 236.049911 164.0
[M+CH3COO]- 250.065561 197.7
[M+Na-2H]- 212.026376 150.1
[M]+ 191.05116142 141.5
[M]- 191.05225858 141.5
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.