CID 24727794

3-(3-fluorophenyl)propanal

Structural Information

Molecular Formula
C9H9FO
SMILES
C1=CC(=CC(=C1)F)CCC=O
InChI
InChI=1S/C9H9FO/c10-9-5-1-3-8(7-9)4-2-6-11/h1,3,5-7H,2,4H2
InChIKey
ATQGROSNBHFTLF-UHFFFAOYSA-N
Compound name
3-(3-fluorophenyl)propanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

88
Patents

152.06374 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.07102 127.5
[M+Na]+ 175.05296 136.3
[M-H]- 151.05646 130.1
[M+NH4]+ 170.09756 148.9
[M+K]+ 191.02690 134.0
[M+H-H2O]+ 135.06100 121.3
[M+HCOO]- 197.06194 151.6
[M+CH3COO]- 211.07759 176.4
[M+Na-2H]- 173.03841 134.7
[M]+ 152.06319 127.5
[M]- 152.06429 127.5
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