CID 3024988

2-methylbutyl 2-(4-chloro-2-methylphenoxy)propionate

Structural Information

Molecular Formula
C15H21ClO3
SMILES
CCC(C)COC(=O)C(C)OC1=C(C=C(C=C1)Cl)C
InChI
InChI=1S/C15H21ClO3/c1-5-10(2)9-18-15(17)12(4)19-14-7-6-13(16)8-11(14)3/h6-8,10,12H,5,9H2,1-4H3
InChIKey
XALBPNKLACRSBK-UHFFFAOYSA-N
Compound name
2-methylbutyl 2-(4-chloro-2-methylphenoxy)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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 163.9
[M+Na]+ 307.107138 171.0
[M-H]- 283.110644 167.4
[M+NH4]+ 302.151743 181.1
[M+K]+ 323.081078 168.1
[M+H-H2O]+ 267.115180 158.6
[M+HCOO]- 329.116121 180.0
[M+CH3COO]- 343.131771 202.5
[M+Na-2H]- 305.092586 163.6
[M]+ 284.11737142 170.7
[M]- 284.11846858 170.7
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

No patent data available for this compound.