CID 66570735

3-bromo-2-(trifluoromethyl)benzaldehyde

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

251.93976 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.947036 143.6
[M+Na]+ 274.928978 157.2
[M-H]- 250.932484 146.9
[M+NH4]+ 269.973583 164.8
[M+K]+ 290.902918 145.5
[M+H-H2O]+ 234.937020 142.1
[M+HCOO]- 296.937961 161.8
[M+CH3COO]- 310.953611 189.8
[M+Na-2H]- 272.914426 150.4
[M]+ 251.93921142 159.1
[M]- 251.94030858 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

No literature data available for this compound.

Patent stripe

patents stripe