CID 11022224

Sodium benzoyloxybenzene-4-sulfonate

Structural Information

Molecular Formula
C13H10O5S
SMILES
C1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)S(=O)(=O)O
InChI
InChI=1S/C13H10O5S/c14-13(10-4-2-1-3-5-10)18-11-6-8-12(9-7-11)19(15,16)17/h1-9H,(H,15,16,17)
InChIKey
MUCRGCDIWKBUHA-UHFFFAOYSA-N
Compound name
4-benzoyloxybenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1488
Patents

278.0249 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.03218 158.3
[M+Na]+ 301.01412 166.3
[M-H]- 277.01762 164.2
[M+NH4]+ 296.05872 173.6
[M+K]+ 316.98806 162.9
[M+H-H2O]+ 261.02216 151.5
[M+HCOO]- 323.02310 175.5
[M+CH3COO]- 337.03875 190.0
[M+Na-2H]- 298.99957 162.8
[M]+ 278.02435 161.6
[M]- 278.02545 161.6
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