CID 6340042

2-({[amino(iminio)methyl]sulfanyl}methyl)pyridin-1-ium dichloride

Structural Information

Molecular Formula
C7H9N3S
SMILES
C1=CC=NC(=C1)CSC(=N)N
InChI
InChI=1S/C7H9N3S/c8-7(9)11-5-6-3-1-2-4-10-6/h1-4H,5H2,(H3,8,9)
InChIKey
XXCFJIHBZYKRJW-UHFFFAOYSA-N
Compound name
pyridin-2-ylmethyl carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

17
Patents

167.05171 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.058986 132.7
[M+Na]+ 190.040928 139.7
[M-H]- 166.044434 134.6
[M+NH4]+ 185.085533 151.5
[M+K]+ 206.014868 136.2
[M+H-H2O]+ 150.048970 125.8
[M+HCOO]- 212.049911 151.8
[M+CH3COO]- 226.065561 180.1
[M+Na-2H]- 188.026376 137.3
[M]+ 167.05116142 130.5
[M]- 167.05225858 130.5
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