CID 2770196

106916-72-7

Structural Information

Molecular Formula

C₁₂H₂₁ClO₂

SMILES

CC1CCC(C(C1)OC(=O)CCl)C(C)C

InChI

InChI=1S/C12H21ClO2/c1-8(2)10-5-4-9(3)6-11(10)15-12(14)7-13/h8-11H,4-7H2,1-3H3

InChIKey

XHQPKRVACXDVNV-UHFFFAOYSA-N

Compound name

(5-methyl-2-propan-2-ylcyclohexyl) 2-chloroacetate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 45
Patents: 232.123 Da
Monoisotopic Mass: 4.2
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]+	233.13028	153.0
[M+Na]+	255.11222	158.6
[M-H]-	231.11572	155.8
[M+NH4]+	250.15682	172.1
[M+K]+	271.08616	156.0
[M+H-H2O]+	215.12026	148.4
[M+HCOO]-	277.12120	166.4
[M+CH3COO]-	291.13685	191.8
[M+Na-2H]-	253.09767	152.5
[M]+	232.12245	153.3
[M]-	232.12355	153.3

Literature stripe

literature stripe

Patent stripe

patents stripe