CID 80618

6326-83-6

Structural Information

Molecular Formula
C5H6O4S3
SMILES
C(C(=O)O)SC(=S)SCC(=O)O
InChI
InChI=1S/C5H6O4S3/c6-3(7)1-11-5(10)12-2-4(8)9/h1-2H2,(H,6,7)(H,8,9)
InChIKey
GQECANUIPBFPLA-UHFFFAOYSA-N
Compound name
2-(carboxymethylsulfanylcarbothioylsulfanyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

374
Patents

225.94283 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.95011 145.5
[M+Na]+ 248.93205 150.6
[M+NH4]+ 243.97665 151.2
[M+K]+ 264.90599 143.6
[M-H]- 224.93555 142.1
[M+Na-2H]- 246.91750 143.5
[M]+ 225.94228 146.1
[M]- 225.94338 146.1
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