CID 3033027

Dithio(4-aminobutyl)carbamic acid inner salt

Structural Information

Molecular Formula
C5H12N2S2
SMILES
C(CCNC(=S)S)CN
InChI
InChI=1S/C5H12N2S2/c6-3-1-2-4-7-5(8)9/h1-4,6H2,(H2,7,8,9)
InChIKey
PDNFAKPDBGFCHJ-UHFFFAOYSA-N
Compound name
4-aminobutylcarbamodithioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

164.04419 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.05147 131.8
[M+Na]+ 187.03341 137.5
[M-H]- 163.03691 131.1
[M+NH4]+ 182.07801 151.9
[M+K]+ 203.00735 133.6
[M+H-H2O]+ 147.04145 125.8
[M+HCOO]- 209.04239 144.3
[M+CH3COO]- 223.05804 181.2
[M+Na-2H]- 185.01886 131.9
[M]+ 164.04364 131.1
[M]- 164.04474 131.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe