CID 92117

(+-)-homocysteic acid

Structural Information

Molecular Formula
C4H9NO5S
SMILES
C(CS(=O)(=O)O)C(C(=O)O)N
InChI
InChI=1S/C4H9NO5S/c5-3(4(6)7)1-2-11(8,9)10/h3H,1-2,5H2,(H,6,7)(H,8,9,10)
InChIKey
VBOQYPQEPHKASR-UHFFFAOYSA-N
Compound name
2-amino-4-sulfobutanoic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

489
References

2840
Patents

183.02014 Da
Monoisotopic Mass

-3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.02742 134.5
[M+Na]+ 206.00936 140.6
[M-H]- 182.01286 131.6
[M+NH4]+ 201.05396 152.2
[M+K]+ 221.98330 139.2
[M+H-H2O]+ 166.01740 129.7
[M+HCOO]- 228.01834 148.7
[M+CH3COO]- 242.03399 173.9
[M+Na-2H]- 203.99481 136.1
[M]+ 183.01959 134.5
[M]- 183.02069 134.5
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