CID 56734

Butanoic acid, 4-amino-2-((aminoiminomethyl)thio)-, dihydrobromide

Structural Information

Molecular Formula
C5H11N3O2S
SMILES
C(CN)C(C(=O)O)SC(=N)N
InChI
InChI=1S/C5H11N3O2S/c6-2-1-3(4(9)10)11-5(7)8/h3H,1-2,6H2,(H3,7,8)(H,9,10)
InChIKey
KWTLHVJOPALSGD-UHFFFAOYSA-N
Compound name
4-amino-2-carbamimidoylsulfanylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

177.0572 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.06448 137.8
[M+Na]+ 200.04642 141.8
[M-H]- 176.04992 135.4
[M+NH4]+ 195.09102 155.6
[M+K]+ 216.02036 139.9
[M+H-H2O]+ 160.05446 131.5
[M+HCOO]- 222.05540 154.0
[M+CH3COO]- 236.07105 183.5
[M+Na-2H]- 198.03187 136.7
[M]+ 177.05665 133.5
[M]- 177.05775 133.5
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

No patent data available for this compound.