CID 689096

149437-76-3

Structural Information

Molecular Formula
C11H11FO3
SMILES
C1=CC(=CC=C1C(=O)CCCC(=O)O)F
InChI
InChI=1S/C11H11FO3/c12-9-6-4-8(5-7-9)10(13)2-1-3-11(14)15/h4-7H,1-3H2,(H,14,15)
InChIKey
ZBQROUOOMAMCQW-UHFFFAOYSA-N
Compound name
5-(4-fluorophenyl)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

339
Patents

210.06923 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.076506 143.1
[M+Na]+ 233.058448 150.2
[M-H]- 209.061954 144.0
[M+NH4]+ 228.103053 161.0
[M+K]+ 249.032388 147.8
[M+H-H2O]+ 193.066490 136.4
[M+HCOO]- 255.067431 163.5
[M+CH3COO]- 269.083081 184.6
[M+Na-2H]- 231.043896 146.0
[M]+ 210.06868142 142.8
[M]- 210.06977858 142.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe