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

1742
Patents

143.05171 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 144.05899 133.3
[M+Na]+ 166.04093 141.1
[M-H]- 142.04443 134.2
[M+NH4]+ 161.08553 152.4
[M+K]+ 182.01487 140.1
[M+H-H2O]+ 126.04897 121.4
[M+HCOO]- 188.04991 148.9
[M+CH3COO]- 202.06556 190.2
[M+Na-2H]- 164.02638 135.6
[M]+ 143.05116 127.4
[M]- 143.05226 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