CID 62945406

Ethyl 2-(2-chloro-4-fluorobenzoyl)butanoate

Structural Information

Molecular Formula
C13H14ClFO3
SMILES
CCC(C(=O)C1=C(C=C(C=C1)F)Cl)C(=O)OCC
InChI
InChI=1S/C13H14ClFO3/c1-3-9(13(17)18-4-2)12(16)10-6-5-8(15)7-11(10)14/h5-7,9H,3-4H2,1-2H3
InChIKey
ZPGSDTSYZMJXAG-UHFFFAOYSA-N
Compound name
ethyl 2-(2-chloro-4-fluorobenzoyl)butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

272.06155 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.06883 155.5
[M+Na]+ 295.05077 163.7
[M-H]- 271.05427 157.9
[M+NH4]+ 290.09537 172.9
[M+K]+ 311.02471 160.3
[M+H-H2O]+ 255.05881 149.6
[M+HCOO]- 317.05975 171.4
[M+CH3COO]- 331.07540 198.4
[M+Na-2H]- 293.03622 155.8
[M]+ 272.06100 159.7
[M]- 272.06210 159.7
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.