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

90
Patents

152.06374 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.071016 127.5
[M+Na]+ 175.052958 136.3
[M-H]- 151.056464 130.1
[M+NH4]+ 170.097563 148.9
[M+K]+ 191.026898 134.0
[M+H-H2O]+ 135.061000 121.3
[M+HCOO]- 197.061941 151.6
[M+CH3COO]- 211.077591 176.4
[M+Na-2H]- 173.038406 134.7
[M]+ 152.06319142 127.5
[M]- 152.06428858 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