CID 118642

4-chloro-3-(trifluoromethyl)benzaldehyde

Structural Information

Molecular Formula
C8H4ClF3O
SMILES
C1=CC(=C(C=C1C=O)C(F)(F)F)Cl
InChI
InChI=1S/C8H4ClF3O/c9-7-2-1-5(4-13)3-6(7)8(10,11)12/h1-4H
InChIKey
NIHMMULLFBKTOK-UHFFFAOYSA-N
Compound name
4-chloro-3-(trifluoromethyl)benzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

697
Patents

207.99028 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.99756 133.2
[M+Na]+ 230.97950 144.7
[M-H]- 206.98300 133.7
[M+NH4]+ 226.02410 153.6
[M+K]+ 246.95344 140.1
[M+H-H2O]+ 190.98754 126.8
[M+HCOO]- 252.98848 149.3
[M+CH3COO]- 267.00413 183.5
[M+Na-2H]- 228.96495 139.2
[M]+ 207.98973 132.3
[M]- 207.99083 132.3
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