CID 3023902

Isobutyl 4-(4-chloro-2-methylphenoxy)butyrate

Structural Information

Molecular Formula
C15H21ClO3
SMILES
CC1=C(C=CC(=C1)Cl)OCCCC(=O)OCC(C)C
InChI
InChI=1S/C15H21ClO3/c1-11(2)10-19-15(17)5-4-8-18-14-7-6-13(16)9-12(14)3/h6-7,9,11H,4-5,8,10H2,1-3H3
InChIKey
YWYRKYNYHRGXSR-UHFFFAOYSA-N
Compound name
2-methylpropyl 4-(4-chloro-2-methylphenoxy)butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

284.11792 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.125196 164.5
[M+Na]+ 307.107138 171.8
[M-H]- 283.110644 167.9
[M+NH4]+ 302.151743 181.7
[M+K]+ 323.081078 168.5
[M+H-H2O]+ 267.115180 159.0
[M+HCOO]- 329.116121 181.6
[M+CH3COO]- 343.131771 201.6
[M+Na-2H]- 305.092586 165.4
[M]+ 284.11737142 171.9
[M]- 284.11846858 171.9
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.