CID 97434

1147-41-7

Structural Information

Molecular Formula

C₁₅H₁₂O₃

SMILES

CC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)C(=O)O

InChI

InChI=1S/C15H12O3/c1-10-7-8-12(13(9-10)15(17)18)14(16)11-5-3-2-4-6-11/h2-9H,1H3,(H,17,18)

InChIKey

KNMXCIDAUYVUCS-UHFFFAOYSA-N

Compound name

2-benzoyl-5-methylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 240.07864 Da
Monoisotopic Mass: 3.9
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]+	241.085916	151.6
[M+Na]+	263.067858	159.1
[M-H]-	239.071364	157.4
[M+NH4]+	258.112463	168.2
[M+K]+	279.041798	155.7
[M+H-H2O]+	223.075900	144.7
[M+HCOO]-	285.076841	173.2
[M+CH3COO]-	299.092491	191.0
[M+Na-2H]-	261.053306	154.9
[M]+	240.07809142	151.6
[M]-	240.07918858	151.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe