CID 4202315

(+)-8-phenylmenthyl chloroacetate

Structural Information

Molecular Formula

C₁₈H₂₅ClO₂

SMILES

CC1CCC(C(C1)OC(=O)CCl)C(C)(C)C2=CC=CC=C2

InChI

InChI=1S/C18H25ClO2/c1-13-9-10-15(16(11-13)21-17(20)12-19)18(2,3)14-7-5-4-6-8-14/h4-8,13,15-16H,9-12H2,1-3H3

InChIKey

GYWWQECFQIGECM-UHFFFAOYSA-N

Compound name

[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-chloroacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 12
Patents: 308.1543 Da
Monoisotopic Mass: 5.7
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]+	309.161576	173.5
[M+Na]+	331.143518	178.5
[M-H]-	307.147024	179.1
[M+NH4]+	326.188123	189.2
[M+K]+	347.117458	173.9
[M+H-H2O]+	291.151560	167.1
[M+HCOO]-	353.152501	185.8
[M+CH3COO]-	367.168151	204.8
[M+Na-2H]-	329.128966	174.3
[M]+	308.15375142	173.8
[M]-	308.15484858	173.8

Literature stripe

literature stripe

Patent stripe

patents stripe