CID 167718848

3-chloro-4-(difluoromethyl)benzaldehyde

Structural Information

Molecular Formula
C8H5ClF2O
SMILES
C1=CC(=C(C=C1C=O)Cl)C(F)F
InChI
InChI=1S/C8H5ClF2O/c9-7-3-5(4-12)1-2-6(7)8(10)11/h1-4,8H
InChIKey
KIBXYFVEMGFPHS-UHFFFAOYSA-N
Compound name
3-chloro-4-(difluoromethyl)benzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

189.9997 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.00698 130.2
[M+Na]+ 212.98892 140.8
[M-H]- 188.99242 131.7
[M+NH4]+ 208.03352 151.0
[M+K]+ 228.96286 136.7
[M+H-H2O]+ 172.99696 124.2
[M+HCOO]- 234.99790 147.9
[M+CH3COO]- 249.01355 181.9
[M+Na-2H]- 210.97437 134.9
[M]+ 189.99915 130.4
[M]- 190.00025 130.4
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.