CID 437740

4-isothioureidobutyronitrile

Structural Information

Molecular Formula
C5H9N3S
SMILES
C(CC#N)CSC(=N)N
InChI
InChI=1S/C5H9N3S/c6-3-1-2-4-9-5(7)8/h1-2,4H2,(H3,7,8)
InChIKey
PRDJGNVQBVXXEO-UHFFFAOYSA-N
Compound name
3-cyanopropyl carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

1
References

1247
Patents

143.05171 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 144.058986 133.3
[M+Na]+ 166.040928 141.1
[M-H]- 142.044434 134.2
[M+NH4]+ 161.085533 152.4
[M+K]+ 182.014868 140.1
[M+H-H2O]+ 126.048970 121.4
[M+HCOO]- 188.049911 148.9
[M+CH3COO]- 202.065561 190.2
[M+Na-2H]- 164.026376 135.6
[M]+ 143.05116142 127.4
[M]- 143.05225858 127.4
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