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]+ 227.04695 146.1
[M+Na]+ 249.02889 153.6
[M-H]- 225.03239 149.5
[M+NH4]+ 244.07349 164.9
[M+K]+ 265.00283 150.4
[M+H-H2O]+ 209.03693 140.9
[M+HCOO]- 271.03787 164.7
[M+CH3COO]- 285.05352 186.5
[M+Na-2H]- 247.01434 150.5
[M]+ 226.03912 150.5
[M]- 226.04022 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.