CID 11817710

59960-32-6

Structural Information

Molecular Formula

C₁₆H₁₆O₃

SMILES

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

InChI

InChI=1S/C16H16O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11,15,17H,1H3,(H,18,19)

InChIKey

KBVIDAVUDXDUPS-UHFFFAOYSA-N

Compound name

2-[3-[hydroxy(phenyl)methyl]phenyl]propanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 4
References: 7
Patents: 256.10995 Da
Monoisotopic Mass: 2.8
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]+	257.117226	158.5
[M+Na]+	279.099168	163.5
[M-H]-	255.102674	162.3
[M+NH4]+	274.143773	173.3
[M+K]+	295.073108	160.1
[M+H-H2O]+	239.107210	151.5
[M+HCOO]-	301.108151	177.0
[M+CH3COO]-	315.123801	192.1
[M+Na-2H]-	277.084616	160.2
[M]+	256.10940142	156.6
[M]-	256.11049858	156.6

Literature stripe

literature stripe

Patent stripe

patents stripe