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

8
Annotation Hits: 70
References: 55994
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	164.5
[M+Na]+	331.02468	172.8
[M-H]-	307.02818	169.3
[M+NH4]+	326.06928	178.1
[M+K]+	346.99862	169.1
[M+H-H2O]+	291.03272	157.8
[M+HCOO]-	353.03366	179.8
[M+CH3COO]-	367.04931	196.1
[M+Na-2H]-	329.01013	167.2
[M]+	308.03491	168.6
[M]-	308.03601	168.6

Literature stripe

literature stripe

Patent stripe

patents stripe