CID 102494927

Dtxsid401035957

Structural Information

Molecular Formula
C14H12O6S
SMILES
COC(=O)C1=CC=CC=C1OS(=O)(=O)C2=CC=C(C=C2)O
InChI
InChI=1S/C14H12O6S/c1-19-14(16)12-4-2-3-5-13(12)20-21(17,18)11-8-6-10(15)7-9-11/h2-9,15H,1H3
InChIKey
QOIBXXHHWIWXTA-UHFFFAOYSA-N
Compound name
methyl 2-(4-hydroxyphenyl)sulfonyloxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

308.03546 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.04274 165.2
[M+Na]+ 331.02468 173.3
[M-H]- 307.02818 171.2
[M+NH4]+ 326.06928 179.4
[M+K]+ 346.99862 170.4
[M+H-H2O]+ 291.03272 158.1
[M+HCOO]- 353.03366 182.2
[M+CH3COO]- 367.04931 196.4
[M+Na-2H]- 329.01013 168.9
[M]+ 308.03491 170.7
[M]- 308.03601 170.7
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