CID 2757588

4-(3-chloro-4-fluorophenyl)-4-oxobutanoic acid

Structural Information

Molecular Formula
C10H8ClFO3
SMILES
C1=CC(=C(C=C1C(=O)CCC(=O)O)Cl)F
InChI
InChI=1S/C10H8ClFO3/c11-7-5-6(1-2-8(7)12)9(13)3-4-10(14)15/h1-2,5H,3-4H2,(H,14,15)
InChIKey
HEGKPWCFQKZTBW-UHFFFAOYSA-N
Compound name
4-(3-chloro-4-fluorophenyl)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

230.0146 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.02188 142.1
[M+Na]+ 253.00382 151.4
[M-H]- 229.00732 143.5
[M+NH4]+ 248.04842 160.5
[M+K]+ 268.97776 147.2
[M+H-H2O]+ 213.01186 136.9
[M+HCOO]- 275.01280 158.5
[M+CH3COO]- 289.02845 186.6
[M+Na-2H]- 250.98927 144.7
[M]+ 230.01405 144.0
[M]- 230.01515 144.0
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

patents stripe