CID 3045122

3,3,5-trimethylcyclohexyl 2-(4-chlorophenoxy)-2-methylpropanoate

Structural Information

Molecular Formula
C19H27ClO3
SMILES
CC1CC(CC(C1)(C)C)OC(=O)C(C)(C)OC2=CC=C(C=C2)Cl
InChI
InChI=1S/C19H27ClO3/c1-13-10-16(12-18(2,3)11-13)22-17(21)19(4,5)23-15-8-6-14(20)7-9-15/h6-9,13,16H,10-12H2,1-5H3
InChIKey
CMOOEBBRWSCLNF-UHFFFAOYSA-N
Compound name
(3,3,5-trimethylcyclohexyl) 2-(4-chlorophenoxy)-2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

338.1649 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.17218 178.6
[M+Na]+ 361.15412 184.9
[M-H]- 337.15762 184.8
[M+NH4]+ 356.19872 195.4
[M+K]+ 377.12806 181.3
[M+H-H2O]+ 321.16216 173.0
[M+HCOO]- 383.16310 190.8
[M+CH3COO]- 397.17875 210.6
[M+Na-2H]- 359.13957 179.8
[M]+ 338.16435 181.5
[M]- 338.16545 181.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe