CID 87087973

Beta-3-cysteine

Structural Information

Molecular Formula
C4H9NO2S
SMILES
C([C@H](CS)N)C(=O)O
InChI
InChI=1S/C4H9NO2S/c5-3(2-8)1-4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m1/s1
InChIKey
UGPZHAXXEJECMI-GSVOUGTGSA-N
Compound name
(3R)-3-amino-4-sulfanylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

48
Patents

135.0354 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 136.04268 126.9
[M+Na]+ 158.02462 133.1
[M-H]- 134.02812 125.5
[M+NH4]+ 153.06922 147.7
[M+K]+ 173.99856 132.0
[M+H-H2O]+ 118.03266 122.0
[M+HCOO]- 180.03360 143.1
[M+CH3COO]- 194.04925 171.2
[M+Na-2H]- 156.01007 127.7
[M]+ 135.03485 126.5
[M]- 135.03595 126.5
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

patents stripe