CID 161712

Homocysteinesulfinic acid

Structural Information

Molecular Formula
C4H9NO4S
SMILES
C(CS(=O)O)C(C(=O)O)N
InChI
InChI=1S/C4H9NO4S/c5-3(4(6)7)1-2-10(8)9/h3H,1-2,5H2,(H,6,7)(H,8,9)
InChIKey
PDNJLMZEGXHSCU-UHFFFAOYSA-N
Compound name
2-amino-4-sulfinobutanoic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

25
References

109
Patents

167.02522 Da
Monoisotopic Mass

-3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.03250 132.7
[M+Na]+ 190.01444 138.2
[M-H]- 166.01794 129.7
[M+NH4]+ 185.05904 151.1
[M+K]+ 205.98838 136.9
[M+H-H2O]+ 150.02248 127.5
[M+HCOO]- 212.02342 147.0
[M+CH3COO]- 226.03907 173.2
[M+Na-2H]- 187.99989 132.1
[M]+ 167.02467 131.9
[M]- 167.02577 131.9
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