CID 53425015

3-(2,5-dimethylphenoxy)propanoyl chloride

Structural Information

Molecular Formula
C11H13ClO2
SMILES
CC1=CC(=C(C=C1)C)OCCC(=O)Cl
InChI
InChI=1S/C11H13ClO2/c1-8-3-4-9(2)10(7-8)14-6-5-11(12)13/h3-4,7H,5-6H2,1-2H3
InChIKey
DOENGOQDWPZKMB-UHFFFAOYSA-N
Compound name
3-(2,5-dimethylphenoxy)propanoyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

212.06041 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.067686 142.7
[M+Na]+ 235.049628 152.0
[M-H]- 211.053134 146.7
[M+NH4]+ 230.094233 162.9
[M+K]+ 251.023568 148.6
[M+H-H2O]+ 195.057670 138.1
[M+HCOO]- 257.058611 161.8
[M+CH3COO]- 271.074261 187.5
[M+Na-2H]- 233.035076 147.0
[M]+ 212.05986142 147.8
[M]- 212.06095858 147.8
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.