CID 12996854

4-chloro-4-oxobutyl benzoate

Structural Information

Molecular Formula
C11H11ClO3
SMILES
C1=CC=C(C=C1)C(=O)OCCCC(=O)Cl
InChI
InChI=1S/C11H11ClO3/c12-10(13)7-4-8-15-11(14)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
InChIKey
BQJRSEKOJSQTAM-UHFFFAOYSA-N
Compound name
(4-chloro-4-oxobutyl) benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

226.03967 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.046946 146.1
[M+Na]+ 249.028888 153.6
[M-H]- 225.032394 149.5
[M+NH4]+ 244.073493 164.9
[M+K]+ 265.002828 150.4
[M+H-H2O]+ 209.036930 140.9
[M+HCOO]- 271.037871 164.7
[M+CH3COO]- 285.053521 186.5
[M+Na-2H]- 247.014336 150.5
[M]+ 226.03912142 150.5
[M]- 226.04021858 150.5
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.