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 178.7
[M+Na]+ 349.15412 184.7
[M-H]- 325.15762 181.4
[M+NH4]+ 344.19872 194.1
[M+K]+ 365.12806 180.6
[M+H-H2O]+ 309.16216 172.5
[M+HCOO]- 371.16310 194.7
[M+CH3COO]- 385.17875 210.4
[M+Na-2H]- 347.13957 177.9
[M]+ 326.16435 187.1
[M]- 326.16545 187.1
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