CID 19988

Sulisobenzone

Structural Information

Molecular Formula

C₁₄H₁₂O₆S

SMILES

COC1=C(C=C(C(=C1)O)C(=O)C2=CC=CC=C2)S(=O)(=O)O

InChI

InChI=1S/C14H12O6S/c1-20-12-8-11(15)10(7-13(12)21(17,18)19)14(16)9-5-3-2-4-6-9/h2-8,15H,1H3,(H,17,18,19)

InChIKey

CXVGEDCSTKKODG-UHFFFAOYSA-N

Compound name

5-benzoyl-4-hydroxy-2-methoxybenzenesulfonic acid

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 70
References: 50133
Patents: 308.03546 Da
Monoisotopic Mass: 2.2
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]+	309.04274	165.8
[M+Na]+	331.02468	177.5
[M+NH4]+	326.06928	171.3
[M+K]+	346.99862	172.0
[M-H]-	307.02818	166.5
[M+Na-2H]-	329.01013	171.6
[M]+	308.03491	168.0
[M]-	308.03601	168.0

Literature stripe

literature stripe

Patent stripe

patents stripe