CID 2757591

845790-41-2

Structural Information

Molecular Formula
C11H10ClFO3
SMILES
C1=CC(=C(C=C1C(=O)CCCC(=O)O)Cl)F
InChI
InChI=1S/C11H10ClFO3/c12-8-6-7(4-5-9(8)13)10(14)2-1-3-11(15)16/h4-6H,1-3H2,(H,15,16)
InChIKey
PMVIWNOQXCRBGZ-UHFFFAOYSA-N
Compound name
5-(3-chloro-4-fluorophenyl)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

244.03024 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.03752 146.9
[M+Na]+ 267.01946 155.7
[M-H]- 243.02296 148.1
[M+NH4]+ 262.06406 164.7
[M+K]+ 282.99340 151.3
[M+H-H2O]+ 227.02750 141.5
[M+HCOO]- 289.02844 162.9
[M+CH3COO]- 303.04409 189.6
[M+Na-2H]- 265.00491 148.9
[M]+ 244.02969 149.1
[M]- 244.03079 149.1
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.