CID 75896

(2s)-2-amino-4-sulfinobutanoic acid

Structural Information

Molecular Formula
C4H9NO4S
SMILES
C(CS(=O)O)[C@@H](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)/t3-/m0/s1
InChIKey
PDNJLMZEGXHSCU-VKHMYHEASA-N
Compound name
(2S)-2-amino-4-sulfinobutanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

25
References

104
Patents

167.02522 Da
Monoisotopic Mass

-3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.032496 132.7
[M+Na]+ 190.014438 138.2
[M-H]- 166.017944 129.7
[M+NH4]+ 185.059043 151.1
[M+K]+ 205.988378 136.9
[M+H-H2O]+ 150.022480 127.5
[M+HCOO]- 212.023421 147.0
[M+CH3COO]- 226.039071 173.2
[M+Na-2H]- 187.999886 132.1
[M]+ 167.02467142 131.9
[M]- 167.02576858 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