CID 73988

1,2-benzenedicarboxylic acid, mono(dimethylcyclohexyl) ester

Structural Information

Molecular Formula

C₁₆H₂₀O₄

SMILES

CC1(CCC(CC1)OC(=O)C2=CC=CC=C2C(=O)O)C

InChI

InChI=1S/C16H20O4/c1-16(2)9-7-11(8-10-16)20-15(19)13-6-4-3-5-12(13)14(17)18/h3-6,11H,7-10H2,1-2H3,(H,17,18)

InChIKey

GPIZVEQCOQOIPD-UHFFFAOYSA-N

Compound name

2-(4,4-dimethylcyclohexyl)oxycarbonylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 52
Patents: 276.13617 Da
Monoisotopic Mass: 3.6
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]+	277.143446	163.5
[M+Na]+	299.125388	168.4
[M-H]-	275.128894	168.3
[M+NH4]+	294.169993	180.5
[M+K]+	315.099328	166.4
[M+H-H2O]+	259.133430	157.1
[M+HCOO]-	321.134371	180.6
[M+CH3COO]-	335.150021	196.1
[M+Na-2H]-	297.110836	164.6
[M]+	276.13562142	161.4
[M]-	276.13671858	161.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe