CID 43246

60270-84-0

Structural Information

Molecular Formula

C₁₆H₁₄O₃

SMILES

CCC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)C(=O)O

InChI

InChI=1S/C16H14O3/c1-2-11-8-9-13(14(10-11)16(18)19)15(17)12-6-4-3-5-7-12/h3-10H,2H2,1H3,(H,18,19)

InChIKey

NWPAKHVMGCSGID-UHFFFAOYSA-N

Compound name

2-benzoyl-5-ethylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 254.0943 Da
Monoisotopic Mass: 3.6
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]+	255.10158	156.3
[M+Na]+	277.08352	163.3
[M-H]-	253.08702	161.9
[M+NH4]+	272.12812	172.3
[M+K]+	293.05746	159.7
[M+H-H2O]+	237.09156	149.2
[M+HCOO]-	299.09250	177.6
[M+CH3COO]-	313.10815	194.0
[M+Na-2H]-	275.06897	159.1
[M]+	254.09375	156.7
[M]-	254.09485	156.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe