CID 2769409

3-fluoro-2-(trifluoromethyl)benzaldehyde

Structural Information

Molecular Formula
C8H4F4O
SMILES
C1=CC(=C(C(=C1)F)C(F)(F)F)C=O
InChI
InChI=1S/C8H4F4O/c9-6-3-1-2-5(4-13)7(6)8(10,11)12/h1-4H
InChIKey
YYQGKGKDRPRFFV-UHFFFAOYSA-N
Compound name
3-fluoro-2-(trifluoromethyl)benzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

120
Patents

192.01982 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.02710 131.1
[M+Na]+ 215.00904 141.8
[M-H]- 191.01254 130.4
[M+NH4]+ 210.05364 151.0
[M+K]+ 230.98298 138.8
[M+H-H2O]+ 175.01708 122.9
[M+HCOO]- 237.01802 150.5
[M+CH3COO]- 251.03367 182.6
[M+Na-2H]- 212.99449 136.8
[M]+ 192.01927 126.7
[M]- 192.02037 126.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe