CID 116502

Benzenesulfinic acid, 2,2'-trithiobis(o-phenylene)bis-, disodium salt, dihydrate

Structural Information

Molecular Formula
C24H18O4S5
SMILES
C1=CC=C(C(=C1)C2=CC(=CC=C2)SSSC3=CC=CC(=C3)C4=CC=CC=C4S(=O)O)S(=O)O
InChI
InChI=1S/C24H18O4S5/c25-32(26)23-13-3-1-11-21(23)17-7-5-9-19(15-17)29-31-30-20-10-6-8-18(16-20)22-12-2-4-14-24(22)33(27)28/h1-16H,(H,25,26)(H,27,28)
InChIKey
RXUYRRWOQPBDIA-UHFFFAOYSA-N
Compound name
2-[3-[[3-(2-sulfinophenyl)phenyl]trisulfanyl]phenyl]benzenesulfinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

529.98083 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 530.98811 213.9
[M+Na]+ 552.97005 219.3
[M-H]- 528.97355 217.5
[M+NH4]+ 548.01465 217.1
[M+K]+ 568.94399 204.6
[M+H-H2O]+ 512.97809 206.6
[M+HCOO]- 574.97903 207.3
[M+CH3COO]- 588.99468 216.7
[M+Na-2H]- 550.95550 216.9
[M]+ 529.98028 209.1
[M]- 529.98138 209.1
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.