CID 53434261

955403-58-4

Structural Information

Molecular Formula
C9H8F2O
SMILES
C1=CC(=C(C(=C1)F)F)CCC=O
InChI
InChI=1S/C9H8F2O/c10-8-5-1-3-7(9(8)11)4-2-6-12/h1,3,5-6H,2,4H2
InChIKey
MLFAXWFAEODEGU-UHFFFAOYSA-N
Compound name
3-(2,3-difluorophenyl)propanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

170.05432 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.06160 129.6
[M+Na]+ 193.04354 139.3
[M-H]- 169.04704 131.2
[M+NH4]+ 188.08814 150.5
[M+K]+ 209.01748 136.6
[M+H-H2O]+ 153.05158 122.6
[M+HCOO]- 215.05252 152.6
[M+CH3COO]- 229.06817 180.2
[M+Na-2H]- 191.02899 135.5
[M]+ 170.05377 128.8
[M]- 170.05487 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