CID 6455325

Octyl (r)-2-(4-chloro-2-methylphenoxy)propionate

Structural Information

Molecular Formula
C18H27ClO3
SMILES
CCCCCCCCOC(=O)[C@@H](C)OC1=C(C=C(C=C1)Cl)C
InChI
InChI=1S/C18H27ClO3/c1-4-5-6-7-8-9-12-21-18(20)15(3)22-17-11-10-16(19)13-14(17)2/h10-11,13,15H,4-9,12H2,1-3H3/t15-/m1/s1
InChIKey
QWQMRXFSCXUHMR-OAHLLOKOSA-N
Compound name
octyl (2R)-2-(4-chloro-2-methylphenoxy)propanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4
Patents

326.1649 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.17218 177.9
[M+Na]+ 349.15412 189.5
[M+NH4]+ 344.19872 184.6
[M+K]+ 365.12806 182.0
[M-H]- 325.15762 178.9
[M+Na-2H]- 347.13957 181.8
[M]+ 326.16435 180.0
[M]- 326.16545 180.0
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