CID 19995594

2,4-difluoro-3-(trifluoromethyl)benzaldehyde

Structural Information

Molecular Formula
C8H3F5O
SMILES
C1=CC(=C(C(=C1C=O)F)C(F)(F)F)F
InChI
InChI=1S/C8H3F5O/c9-5-2-1-4(3-14)7(10)6(5)8(11,12)13/h1-3H
InChIKey
IVVUVBIECSBSQR-UHFFFAOYSA-N
Compound name
2,4-difluoro-3-(trifluoromethyl)benzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

210.0104 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.01768 133.4
[M+Na]+ 232.99962 145.1
[M-H]- 209.00312 131.7
[M+NH4]+ 228.04422 152.8
[M+K]+ 248.97356 141.7
[M+H-H2O]+ 193.00766 124.5
[M+HCOO]- 255.00860 151.8
[M+CH3COO]- 269.02425 186.7
[M+Na-2H]- 230.98507 137.8
[M]+ 210.00985 128.2
[M]- 210.01095 128.2
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