CID 693311

(2e)-4-(4-fluorophenyl)-4-oxobut-2-enoic acid

Structural Information

Molecular Formula
C10H7FO3
SMILES
C1=CC(=CC=C1C(=O)/C=C/C(=O)O)F
InChI
InChI=1S/C10H7FO3/c11-8-3-1-7(2-4-8)9(12)5-6-10(13)14/h1-6H,(H,13,14)/b6-5+
InChIKey
CMSWGWOQRTZZAS-AATRIKPKSA-N
Compound name
(E)-4-(4-fluorophenyl)-4-oxobut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

44
Patents

194.03792 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.04520 137.1
[M+Na]+ 217.02714 145.0
[M-H]- 193.03064 138.3
[M+NH4]+ 212.07174 155.7
[M+K]+ 233.00108 142.2
[M+H-H2O]+ 177.03518 130.7
[M+HCOO]- 239.03612 158.1
[M+CH3COO]- 253.05177 180.0
[M+Na-2H]- 215.01259 140.6
[M]+ 194.03737 135.6
[M]- 194.03847 135.6
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