CID 3084779

Hexyl (4-chloro-2-methylphenoxy)acetate

Structural Information

Molecular Formula
C15H21ClO3
SMILES
CCCCCCOC(=O)COC1=C(C=C(C=C1)Cl)C
InChI
InChI=1S/C15H21ClO3/c1-3-4-5-6-9-18-15(17)11-19-14-8-7-13(16)10-12(14)2/h7-8,10H,3-6,9,11H2,1-2H3
InChIKey
KQABIXXIKXNUDW-UHFFFAOYSA-N
Compound name
hexyl 2-(4-chloro-2-methylphenoxy)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

284.11792 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.125196 164.8
[M+Na]+ 307.107138 172.4
[M-H]- 283.110644 168.0
[M+NH4]+ 302.151743 182.0
[M+K]+ 323.081078 168.5
[M+H-H2O]+ 267.115180 159.0
[M+HCOO]- 329.116121 182.8
[M+CH3COO]- 343.131771 200.7
[M+Na-2H]- 305.092586 166.8
[M]+ 284.11737142 172.7
[M]- 284.11846858 172.7
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