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]+ 165.021606 132.3
[M+Na]+ 187.003548 138.6
[M-H]- 163.007054 129.9
[M+NH4]+ 182.048153 151.6
[M+K]+ 202.977488 137.2
[M+H-H2O]+ 147.011590 127.6
[M+HCOO]- 209.012531 147.1
[M+CH3COO]- 223.028181 170.6
[M+Na-2H]- 184.988996 133.1
[M]+ 164.01378142 134.4
[M]- 164.01487858 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.