CID 95116

3,3'-dithiodipropionic acid

Structural Information

Molecular Formula
C6H10O4S2
SMILES
C(CSSCCC(=O)O)C(=O)O
InChI
InChI=1S/C6H10O4S2/c7-5(8)1-3-11-12-4-2-6(9)10/h1-4H2,(H,7,8)(H,9,10)
InChIKey
YCLSOMLVSHPPFV-UHFFFAOYSA-N
Compound name
3-(2-carboxyethyldisulfanyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

25
References

5988
Patents

210.00204 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.009316 142.3
[M+Na]+ 232.991258 147.5
[M-H]- 208.994764 139.1
[M+NH4]+ 228.035863 159.5
[M+K]+ 248.965198 144.0
[M+H-H2O]+ 192.999300 136.9
[M+HCOO]- 255.000241 150.6
[M+CH3COO]- 269.015891 178.6
[M+Na-2H]- 230.976706 140.7
[M]+ 210.00149142 145.3
[M]- 210.00258858 145.3
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