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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.16158 173.5
[M+Na]+ 331.14352 178.5
[M-H]- 307.14702 179.1
[M+NH4]+ 326.18812 189.2
[M+K]+ 347.11746 173.9
[M+H-H2O]+ 291.15156 167.1
[M+HCOO]- 353.15250 185.8
[M+CH3COO]- 367.16815 204.8
[M+Na-2H]- 329.12897 174.3
[M]+ 308.15375 173.8
[M]- 308.15485 173.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe