CID 116498

Benzenesulfinic acid, 2,2'-dithiodimethylenedi-, disodium salt, trihydrate

Structural Information

Molecular Formula
C14H14O4S4
SMILES
C1=CC=C(C(=C1)CSSCC2=CC=CC=C2S(=O)O)S(=O)O
InChI
InChI=1S/C14H14O4S4/c15-21(16)13-7-3-1-5-11(13)9-19-20-10-12-6-2-4-8-14(12)22(17)18/h1-8H,9-10H2,(H,15,16)(H,17,18)
InChIKey
DOIKYVPGLZTJEB-UHFFFAOYSA-N
Compound name
2-[[(2-sulfinophenyl)methyldisulfanyl]methyl]benzenesulfinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

373.9775 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.98478 177.1
[M+Na]+ 396.96672 182.5
[M-H]- 372.97022 177.7
[M+NH4]+ 392.01132 186.9
[M+K]+ 412.94066 171.7
[M+H-H2O]+ 356.97476 170.4
[M+HCOO]- 418.97570 174.8
[M+CH3COO]- 432.99135 206.9
[M+Na-2H]- 394.95217 177.1
[M]+ 373.97695 176.2
[M]- 373.97805 176.2
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

No patent data available for this compound.