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
2
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

literature stripe

Patent stripe

patents stripe