CID 242039

4-oxo-2,4-diphenylbutanoic acid

Structural Information

Molecular Formula

C₁₆H₁₄O₃

SMILES

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

InChI

InChI=1S/C16H14O3/c17-15(13-9-5-2-6-10-13)11-14(16(18)19)12-7-3-1-4-8-12/h1-10,14H,11H2,(H,18,19)

InChIKey

BTJVYXJKBFVHPY-UHFFFAOYSA-N

Compound name

4-oxo-2,4-diphenylbutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 58
Patents: 254.0943 Da
Monoisotopic Mass: 2.7
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]+	255.101576	157.5
[M+Na]+	277.083518	162.4
[M-H]-	253.087024	162.4
[M+NH4]+	272.128123	172.8
[M+K]+	293.057458	159.1
[M+H-H2O]+	237.091560	150.1
[M+HCOO]-	299.092501	177.8
[M+CH3COO]-	313.108151	192.5
[M+Na-2H]-	275.068966	160.4
[M]+	254.09375142	156.4
[M]-	254.09484858	156.4

Literature stripe

literature stripe

Patent stripe

patents stripe