CID 18601

4265-57-0

Structural Information

Molecular Formula
C7H12O4S2
SMILES
C(CSCSCCC(=O)O)C(=O)O
InChI
InChI=1S/C7H12O4S2/c8-6(9)1-3-12-5-13-4-2-7(10)11/h1-5H2,(H,8,9)(H,10,11)
InChIKey
KAHUZKHNNDOJNT-UHFFFAOYSA-N
Compound name
3-(2-carboxyethylsulfanylmethylsulfanyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

107
Patents

224.0177 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.02498 148.0
[M+Na]+ 247.00692 154.1
[M+NH4]+ 242.05152 153.8
[M+K]+ 262.98086 147.4
[M-H]- 223.01042 144.8
[M+Na-2H]- 244.99237 147.0
[M]+ 224.01715 148.4
[M]- 224.01825 148.4
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