CID 66789979

Schembl755111

Structural Information

Molecular Formula
C12H13FO3
SMILES
COC(=O)CC(=O)CCC1=CC=C(C=C1)F
InChI
InChI=1S/C12H13FO3/c1-16-12(15)8-11(14)7-4-9-2-5-10(13)6-3-9/h2-3,5-6H,4,7-8H2,1H3
InChIKey
WRKMBICMTKZIMZ-UHFFFAOYSA-N
Compound name
methyl 5-(4-fluorophenyl)-3-oxopentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

224.08487 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.09215 147.4
[M+Na]+ 247.07409 154.5
[M-H]- 223.07759 149.6
[M+NH4]+ 242.11869 165.6
[M+K]+ 263.04803 152.8
[M+H-H2O]+ 207.08213 140.3
[M+HCOO]- 269.08307 169.0
[M+CH3COO]- 283.09872 189.5
[M+Na-2H]- 245.05954 150.3
[M]+ 224.08432 149.2
[M]- 224.08542 149.2
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.