CID 165618

Monocyclohexyl phthalate

Structural Information

Molecular Formula

C₁₄H₁₆O₄

SMILES

C1CCC(CC1)OC(=O)C2=CC=CC=C2C(=O)O

InChI

InChI=1S/C14H16O4/c15-13(16)11-8-4-5-9-12(11)14(17)18-10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7H2,(H,15,16)

InChIKey

PMDKYLLIOLFQPO-UHFFFAOYSA-N

Compound name

2-cyclohexyloxycarbonylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 18
References: 928
Patents: 248.10486 Da
Monoisotopic Mass: 2.9
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]+	249.112136	155.0
[M+Na]+	271.094078	158.9
[M-H]-	247.097584	159.4
[M+NH4]+	266.138683	170.7
[M+K]+	287.068018	156.8
[M+H-H2O]+	231.102120	147.9
[M+HCOO]-	293.103061	172.8
[M+CH3COO]-	307.118711	189.4
[M+Na-2H]-	269.079526	156.6
[M]+	248.10431142	151.4
[M]-	248.10540858	151.4

Literature stripe

literature stripe

Patent stripe

patents stripe