CID 87217

1-propanesulfonic acid, 3,3'-dithiobis-

Structural Information

Molecular Formula
C6H14O6S4
SMILES
C(CSSCCCS(=O)(=O)O)CS(=O)(=O)O
InChI
InChI=1S/C6H14O6S4/c7-15(8,9)5-1-3-13-14-4-2-6-16(10,11)12/h1-6H2,(H,7,8,9)(H,10,11,12)
InChIKey
LMPMFQXUJXPWSL-UHFFFAOYSA-N
Compound name
3-(3-sulfopropyldisulfanyl)propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

7
References

5152
Patents

309.96732 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.97460 170.5
[M+Na]+ 332.95654 174.4
[M-H]- 308.96004 164.4
[M+NH4]+ 328.00114 181.7
[M+K]+ 348.93048 165.0
[M+H-H2O]+ 292.96458 163.9
[M+HCOO]- 354.96552 166.7
[M+CH3COO]- 368.98117 192.6
[M+Na-2H]- 330.94199 171.8
[M]+ 309.96677 170.8
[M]- 309.96787 170.8
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