CID 5006711

3-bromo-5-(trifluoromethoxy)benzaldehyde

Structural Information

Molecular Formula
C8H4BrF3O2
SMILES
C1=C(C=C(C=C1OC(F)(F)F)Br)C=O
InChI
InChI=1S/C8H4BrF3O2/c9-6-1-5(4-13)2-7(3-6)14-8(10,11)12/h1-4H
InChIKey
ALIVUZVZCLVJQN-UHFFFAOYSA-N
Compound name
3-bromo-5-(trifluoromethoxy)benzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

120
Patents

267.9347 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.94198 146.5
[M+Na]+ 290.92392 160.0
[M-H]- 266.92742 149.7
[M+NH4]+ 285.96852 167.0
[M+K]+ 306.89786 148.7
[M+H-H2O]+ 250.93196 144.7
[M+HCOO]- 312.93290 164.9
[M+CH3COO]- 326.94855 191.6
[M+Na-2H]- 288.90937 153.3
[M]+ 267.93415 163.4
[M]- 267.93525 163.4
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

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