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]+ 191.006976 130.2
[M+Na]+ 212.988918 140.8
[M-H]- 188.992424 131.7
[M+NH4]+ 208.033523 151.0
[M+K]+ 228.962858 136.7
[M+H-H2O]+ 172.996960 124.2
[M+HCOO]- 234.997901 147.9
[M+CH3COO]- 249.013551 181.9
[M+Na-2H]- 210.974366 134.9
[M]+ 189.99915142 130.4
[M]- 190.00024858 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.