CID 5717538

62654-08-4

Structural Information

Molecular Formula

C₂₂H₁₈O₄

SMILES

CC1=C/C(=C(\C2=CC(=C(C=C2)O)C)/C3=CC=CC=C3C(=O)O)/C=CC1=O

InChI

InChI=1S/C22H18O4/c1-13-11-15(7-9-19(13)23)21(16-8-10-20(24)14(2)12-16)17-5-3-4-6-18(17)22(25)26/h3-12,23H,1-2H3,(H,25,26)/b21-16+

InChIKey

VRKTWSJIQFFUOJ-LTGZKZEYSA-N

Compound name

2-[(E)-(4-hydroxy-3-methylphenyl)-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 346.1205 Da
Monoisotopic Mass: 4.5
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]+	347.127776	180.5
[M+Na]+	369.109718	187.4
[M-H]-	345.113224	188.1
[M+NH4]+	364.154323	192.0
[M+K]+	385.083658	181.9
[M+H-H2O]+	329.117760	172.1
[M+HCOO]-	391.118701	198.3
[M+CH3COO]-	405.134351	210.8
[M+Na-2H]-	367.095166	179.1
[M]+	346.11995142	178.9
[M]-	346.12104858	178.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.