CID 113994

3-aminopropylisothiuronium

Structural Information

Molecular Formula
C4H11N3S
SMILES
C(CN)CSC(=N)N
InChI
InChI=1S/C4H11N3S/c5-2-1-3-8-4(6)7/h1-3,5H2,(H3,6,7)
InChIKey
ABXZHBOLRVUXPK-UHFFFAOYSA-N
Compound name
3-aminopropyl carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

109
References

2936
Patents

133.06737 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 134.074646 126.5
[M+Na]+ 156.056588 132.0
[M-H]- 132.060094 125.8
[M+NH4]+ 151.101193 147.2
[M+K]+ 172.030528 129.8
[M+H-H2O]+ 116.064630 120.5
[M+HCOO]- 178.065571 145.9
[M+CH3COO]- 192.081221 177.6
[M+Na-2H]- 154.042036 128.6
[M]+ 133.06682142 122.9
[M]- 133.06791858 122.9
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