CID 7018047

2-bromo-5-(trifluoromethyl)benzaldehyde

Structural Information

Molecular Formula
C8H4BrF3O
SMILES
C1=CC(=C(C=C1C(F)(F)F)C=O)Br
InChI
InChI=1S/C8H4BrF3O/c9-7-2-1-6(8(10,11)12)3-5(7)4-13/h1-4H
InChIKey
CSOBJYGHQOLWOD-UHFFFAOYSA-N
Compound name
2-bromo-5-(trifluoromethyl)benzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

335
Patents

251.93976 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.94704 143.6
[M+Na]+ 274.92898 157.2
[M-H]- 250.93248 146.9
[M+NH4]+ 269.97358 164.8
[M+K]+ 290.90292 145.5
[M+H-H2O]+ 234.93702 142.1
[M+HCOO]- 296.93796 161.8
[M+CH3COO]- 310.95361 189.8
[M+Na-2H]- 272.91443 150.4
[M]+ 251.93921 159.1
[M]- 251.94031 159.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe