CID 165588246

3-(1,1-difluoroethyl)-4-fluorobenzaldehyde

Structural Information

Molecular Formula
C9H7F3O
SMILES
CC(C1=C(C=CC(=C1)C=O)F)(F)F
InChI
InChI=1S/C9H7F3O/c1-9(11,12)7-4-6(5-13)2-3-8(7)10/h2-5H,1H3
InChIKey
UOBKTQBHMKJKGL-UHFFFAOYSA-N
Compound name
3-(1,1-difluoroethyl)-4-fluorobenzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

188.0449 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.05218 132.6
[M+Na]+ 211.03412 142.8
[M-H]- 187.03762 133.1
[M+NH4]+ 206.07872 152.8
[M+K]+ 227.00806 140.0
[M+H-H2O]+ 171.04216 125.2
[M+HCOO]- 233.04310 152.9
[M+CH3COO]- 247.05875 183.4
[M+Na-2H]- 209.01957 138.4
[M]+ 188.04435 130.0
[M]- 188.04545 130.0
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

No patent data available for this compound.