CID 385954

Nsc677448

Structural Information

Molecular Formula
C12H10O6S4
SMILES
C1=CC(=CC=C1SSC2=CC=C(C=C2)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C12H10O6S4/c13-21(14,15)11-5-1-9(2-6-11)19-20-10-3-7-12(8-4-10)22(16,17)18/h1-8H,(H,13,14,15)(H,16,17,18)
InChIKey
LUENVHHLGFLMFJ-UHFFFAOYSA-N
Compound name
4-[(4-sulfophenyl)disulfanyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

600
Patents

377.93604 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.94332 185.6
[M+Na]+ 400.92526 192.2
[M-H]- 376.92876 186.3
[M+NH4]+ 395.96986 194.8
[M+K]+ 416.89920 181.6
[M+H-H2O]+ 360.93330 178.8
[M+HCOO]- 422.93424 184.1
[M+CH3COO]- 436.94989 203.5
[M+Na-2H]- 398.91071 189.9
[M]+ 377.93549 184.8
[M]- 377.93659 184.8
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.