CID 3335

Fenbufen

Structural Information

Molecular Formula

C₁₆H₁₄O₃

SMILES

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

InChI

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

InChIKey

ZPAKPRAICRBAOD-UHFFFAOYSA-N

Compound name

4-oxo-4-(4-phenylphenyl)butanoic acid

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 269
References: 43398
Patents: 254.0943 Da
Monoisotopic Mass: 3.2
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]+	255.101576	157.0
[M+Na]+	277.083518	163.1
[M-H]-	253.087024	162.2
[M+NH4]+	272.128123	172.7
[M+K]+	293.057458	159.4
[M+H-H2O]+	237.091560	149.6
[M+HCOO]-	299.092501	178.3
[M+CH3COO]-	313.108151	192.8
[M+Na-2H]-	275.068966	160.4
[M]+	254.09375142	157.0
[M]-	254.09484858	157.0

Literature stripe

literature stripe

Patent stripe

patents stripe