CID 63900703

Ethyl 5-(2-chlorophenyl)-4-oxopentanoate

Structural Information

Molecular Formula
C13H15ClO3
SMILES
CCOC(=O)CCC(=O)CC1=CC=CC=C1Cl
InChI
InChI=1S/C13H15ClO3/c1-2-17-13(16)8-7-11(15)9-10-5-3-4-6-12(10)14/h3-6H,2,7-9H2,1H3
InChIKey
QUYTWYYWTUIZQA-UHFFFAOYSA-N
Compound name
ethyl 5-(2-chlorophenyl)-4-oxopentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

254.07097 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.07825 154.6
[M+Na]+ 277.06019 162.2
[M-H]- 253.06369 158.0
[M+NH4]+ 272.10479 172.6
[M+K]+ 293.03413 158.6
[M+H-H2O]+ 237.06823 149.3
[M+HCOO]- 299.06917 172.6
[M+CH3COO]- 313.08482 193.6
[M+Na-2H]- 275.04564 157.3
[M]+ 254.07042 160.1
[M]- 254.07152 160.1
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.