CID 236346

6332-91-8

Structural Information

Molecular Formula
C7H10O4S3
SMILES
CC(C(=O)O)SC(=S)SC(C)C(=O)O
InChI
InChI=1S/C7H10O4S3/c1-3(5(8)9)13-7(12)14-4(2)6(10)11/h3-4H,1-2H3,(H,8,9)(H,10,11)
InChIKey
WJSJKNCWBHCYME-UHFFFAOYSA-N
Compound name
2-(1-carboxyethylsulfanylcarbothioylsulfanyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

87
Patents

253.97412 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.98140 151.6
[M+Na]+ 276.96334 154.8
[M-H]- 252.96684 147.3
[M+NH4]+ 272.00794 166.1
[M+K]+ 292.93728 149.8
[M+H-H2O]+ 236.97138 145.9
[M+HCOO]- 298.97232 150.2
[M+CH3COO]- 312.98797 187.9
[M+Na-2H]- 274.94879 146.4
[M]+ 253.97357 151.5
[M]- 253.97467 151.5
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

patents stripe