CID 14069333

4-(4-fluorophenyl)-4-oxobutanal

Structural Information

Molecular Formula
C10H9FO2
SMILES
C1=CC(=CC=C1C(=O)CCC=O)F
InChI
InChI=1S/C10H9FO2/c11-9-5-3-8(4-6-9)10(13)2-1-7-12/h3-7H,1-2H2
InChIKey
IUPCCVUTZAKOGW-UHFFFAOYSA-N
Compound name
4-(4-fluorophenyl)-4-oxobutanal
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

8
Patents

180.05865 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.065926 134.4
[M+Na]+ 203.047868 142.7
[M-H]- 179.051374 136.9
[M+NH4]+ 198.092473 154.5
[M+K]+ 219.021808 140.4
[M+H-H2O]+ 163.055910 127.9
[M+HCOO]- 225.056851 157.5
[M+CH3COO]- 239.072501 181.3
[M+Na-2H]- 201.033316 139.7
[M]+ 180.05810142 134.8
[M]- 180.05919858 134.8
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