CID 2726470

Maybridge1_006116

Structural Information

Molecular Formula
C9H10N4S
SMILES
CSC(=NCC1=CC=CC=N1)NC#N
InChI
InChI=1S/C9H10N4S/c1-14-9(13-7-10)12-6-8-4-2-3-5-11-8/h2-5H,6H2,1H3,(H,12,13)
InChIKey
MCYAAHNWXIUMFS-UHFFFAOYSA-N
Compound name
methyl N-cyano-N'-(pyridin-2-ylmethyl)carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

9
Patents

206.06262 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.069896 148.3
[M+Na]+ 229.051838 156.7
[M-H]- 205.055344 151.4
[M+NH4]+ 224.096443 164.5
[M+K]+ 245.025778 154.2
[M+H-H2O]+ 189.059880 134.0
[M+HCOO]- 251.060821 165.0
[M+CH3COO]- 265.076471 200.7
[M+Na-2H]- 227.037286 152.6
[M]+ 206.06207142 144.2
[M]- 206.06316858 144.2
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