CID 3896139

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

Structural Information

Molecular Formula
C10H8BrFO3
SMILES
C1=CC(=CC=C1C(=O)C(CC(=O)O)Br)F
InChI
InChI=1S/C10H8BrFO3/c11-8(5-9(13)14)10(15)6-1-3-7(12)4-2-6/h1-4,8H,5H2,(H,13,14)
InChIKey
CAZGDYWJCWEYTI-UHFFFAOYSA-N
Compound name
3-bromo-4-(4-fluorophenyl)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

273.96408 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.97136 150.6
[M+Na]+ 296.95330 160.6
[M-H]- 272.95680 154.2
[M+NH4]+ 291.99790 169.4
[M+K]+ 312.92724 149.8
[M+H-H2O]+ 256.96134 149.6
[M+HCOO]- 318.96228 167.8
[M+CH3COO]- 332.97793 192.4
[M+Na-2H]- 294.93875 153.7
[M]+ 273.96353 167.7
[M]- 273.96463 167.7
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