CID 53434270

3-(2,5-difluorophenyl)propanal

Structural Information

Molecular Formula
C9H8F2O
SMILES
C1=CC(=C(C=C1F)CCC=O)F
InChI
InChI=1S/C9H8F2O/c10-8-3-4-9(11)7(6-8)2-1-5-12/h3-6H,1-2H2
InChIKey
IFOQDSYBXMFGPE-UHFFFAOYSA-N
Compound name
3-(2,5-difluorophenyl)propanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

170.05432 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.061596 129.6
[M+Na]+ 193.043538 139.3
[M-H]- 169.047044 131.2
[M+NH4]+ 188.088143 150.5
[M+K]+ 209.017478 136.6
[M+H-H2O]+ 153.051580 122.6
[M+HCOO]- 215.052521 152.6
[M+CH3COO]- 229.068171 180.2
[M+Na-2H]- 191.028986 135.5
[M]+ 170.05377142 128.8
[M]- 170.05486858 128.8
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