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

2
Annotation Hits: 0
References: 2
Patents: 308.03546 Da
Monoisotopic Mass: 2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	309.042736	165.2
[M+Na]+	331.024678	173.3
[M-H]-	307.028184	171.2
[M+NH4]+	326.069283	179.4
[M+K]+	346.998618	170.4
[M+H-H2O]+	291.032720	158.1
[M+HCOO]-	353.033661	182.2
[M+CH3COO]-	367.049311	196.4
[M+Na-2H]-	329.010126	168.9
[M]+	308.03491142	170.7
[M]-	308.03600858	170.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe