CID 736337

3-chloro-2-fluoro-6-(trifluoromethyl)benzaldehyde

Structural Information

Molecular Formula
C8H3ClF4O
SMILES
C1=CC(=C(C(=C1C(F)(F)F)C=O)F)Cl
InChI
InChI=1S/C8H3ClF4O/c9-6-2-1-5(8(11,12)13)4(3-14)7(6)10/h1-3H
InChIKey
WTVMLHFHFBCCBP-UHFFFAOYSA-N
Compound name
3-chloro-2-fluoro-6-(trifluoromethyl)benzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

217
Patents

225.98085 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.98813 135.1
[M+Na]+ 248.97007 147.5
[M-H]- 224.97357 134.6
[M+NH4]+ 244.01467 154.9
[M+K]+ 264.94401 142.5
[M+H-H2O]+ 208.97811 127.9
[M+HCOO]- 270.97905 150.1
[M+CH3COO]- 284.99470 187.5
[M+Na-2H]- 246.95552 139.9
[M]+ 225.98030 133.3
[M]- 225.98140 133.3
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