CID 168228998

3-bromo-2-chloro-6-(trifluoromethoxy)benzaldehyde

Structural Information

Molecular Formula
C8H3BrClF3O2
SMILES
C1=CC(=C(C(=C1OC(F)(F)F)C=O)Cl)Br
InChI
InChI=1S/C8H3BrClF3O2/c9-5-1-2-6(15-8(11,12)13)4(3-14)7(5)10/h1-3H
InChIKey
YVXFCEBZJYDBQV-UHFFFAOYSA-N
Compound name
3-bromo-2-chloro-6-(trifluoromethoxy)benzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

301.8957 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.902976 149.5
[M+Na]+ 324.884918 164.8
[M-H]- 300.888424 153.0
[M+NH4]+ 319.929523 169.9
[M+K]+ 340.858858 151.5
[M+H-H2O]+ 284.892960 148.7
[M+HCOO]- 346.893901 163.6
[M+CH3COO]- 360.909551 196.2
[M+Na-2H]- 322.870366 155.5
[M]+ 301.89515142 168.6
[M]- 301.89624858 168.6
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