CID 97700

4335-77-7

Structural Information

Molecular Formula

C₁₄H₁₈O₃

SMILES

C1CCC(CC1)C(C2=CC=CC=C2)(C(=O)O)O

InChI

InChI=1S/C14H18O3/c15-13(16)14(17,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1,3-4,7-8,12,17H,2,5-6,9-10H2,(H,15,16)

InChIKey

YTRNSQPXEDGWMR-UHFFFAOYSA-N

Compound name

2-cyclohexyl-2-hydroxy-2-phenylacetic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 13
References: 847
Patents: 234.1256 Da
Monoisotopic Mass: 3.0
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]+	235.13288	153.3
[M+Na]+	257.11482	156.2
[M-H]-	233.11832	156.1
[M+NH4]+	252.15942	168.8
[M+K]+	273.08876	153.2
[M+H-H2O]+	217.12286	147.0
[M+HCOO]-	279.12380	168.6
[M+CH3COO]-	293.13945	184.5
[M+Na-2H]-	255.10027	157.1
[M]+	234.12505	146.9
[M]-	234.12615	146.9

Literature stripe

literature stripe

Patent stripe

patents stripe