CID 372278

Nsc647336

Structural Information

Molecular Formula

C₁₃H₁₄O₄

SMILES

C1CC(=O)CC(C1C2=CC=CC=C2)(C(=O)O)O

InChI

InChI=1S/C13H14O4/c14-10-6-7-11(9-4-2-1-3-5-9)13(17,8-10)12(15)16/h1-5,11,17H,6-8H2,(H,15,16)

InChIKey

GJJJBQYNYSREEH-UHFFFAOYSA-N

Compound name

1-hydroxy-5-oxo-2-phenylcyclohexane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 234.0892 Da
Monoisotopic Mass: 0.6
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]+	235.09648	150.8
[M+Na]+	257.07842	156.8
[M-H]-	233.08192	154.7
[M+NH4]+	252.12302	168.8
[M+K]+	273.05236	154.0
[M+H-H2O]+	217.08646	145.0
[M+HCOO]-	279.08740	168.4
[M+CH3COO]-	293.10305	184.4
[M+Na-2H]-	255.06387	154.2
[M]+	234.08865	146.5
[M]-	234.08975	146.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe