CID 113013

Benzenesulfonic acid, 3-(phenylsulfonyl)-, potassium salt

Structural Information

Molecular Formula
C12H10O5S2
SMILES
C1=CC=C(C=C1)S(=O)(=O)C2=CC(=CC=C2)S(=O)(=O)O
InChI
InChI=1S/C12H10O5S2/c13-18(14,10-5-2-1-3-6-10)11-7-4-8-12(9-11)19(15,16)17/h1-9H,(H,15,16,17)
InChIKey
GHLWVGNAUAHTLR-UHFFFAOYSA-N
Compound name
3-(benzenesulfonyl)benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2045
Patents

297.99698 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.00426 163.8
[M+Na]+ 320.98620 172.6
[M-H]- 296.98970 169.2
[M+NH4]+ 316.03080 178.3
[M+K]+ 336.96014 167.1
[M+H-H2O]+ 280.99424 157.4
[M+HCOO]- 342.99518 175.4
[M+CH3COO]- 357.01083 191.3
[M+Na-2H]- 318.97165 169.0
[M]+ 297.99643 166.7
[M]- 297.99753 166.7
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

patents stripe