CID 14695

Schembl125407

Structural Information

Molecular Formula

C₁₇H₁₈O₂

SMILES

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

InChI

InChI=1S/C17H18O2/c1-13(17(18)19)7-8-14-9-11-16(12-10-14)15-5-3-2-4-6-15/h2-6,9-13H,7-8H2,1H3,(H,18,19)

InChIKey

AFBOOLAXBCHCNG-UHFFFAOYSA-N

Compound name

2-methyl-4-(4-phenylphenyl)butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 533
Patents: 254.13068 Da
Monoisotopic Mass: 4.2
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]+	255.137956	159.7
[M+Na]+	277.119898	165.1
[M-H]-	253.123404	164.6
[M+NH4]+	272.164503	175.5
[M+K]+	293.093838	161.1
[M+H-H2O]+	237.127940	152.3
[M+HCOO]-	299.128881	180.2
[M+CH3COO]-	313.144531	194.5
[M+Na-2H]-	275.105346	162.5
[M]+	254.13013142	159.2
[M]-	254.13122858	159.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe