CID 71205

Danosteine

Structural Information

Molecular Formula
C5H8O4S
SMILES
C(CSCC(=O)O)C(=O)O
InChI
InChI=1S/C5H8O4S/c6-4(7)1-2-10-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)
InChIKey
MLLYDWHLZFTQBY-UHFFFAOYSA-N
Compound name
3-(carboxymethylsulfanyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

212
Patents

164.01433 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.02161 132.3
[M+Na]+ 187.00355 138.6
[M-H]- 163.00705 129.9
[M+NH4]+ 182.04815 151.6
[M+K]+ 202.97749 137.2
[M+H-H2O]+ 147.01159 127.6
[M+HCOO]- 209.01253 147.1
[M+CH3COO]- 223.02818 170.6
[M+Na-2H]- 184.98900 133.1
[M]+ 164.01378 134.4
[M]- 164.01488 134.4
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.