CID 209449

19872-38-9

Structural Information

Molecular Formula
C5H12O3S4
SMILES
C(CS(=O)(=O)O)SCC(CS)S
InChI
InChI=1S/C5H12O3S4/c6-12(7,8)2-1-11-4-5(10)3-9/h5,9-10H,1-4H2,(H,6,7,8)
InChIKey
QFAMIFBQCONXGS-UHFFFAOYSA-N
Compound name
2-[2,3-bis(sulfanyl)propylsulfanyl]ethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

247.96693 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.97421 153.0
[M+Na]+ 270.95615 158.3
[M-H]- 246.95965 149.2
[M+NH4]+ 266.00075 168.0
[M+K]+ 286.93009 150.2
[M+H-H2O]+ 230.96419 146.8
[M+HCOO]- 292.96513 150.0
[M+CH3COO]- 306.98078 188.4
[M+Na-2H]- 268.94160 152.0
[M]+ 247.96638 152.5
[M]- 247.96748 152.5
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