CID 86613168

6-bromo-2,4-difluoro-3-methoxybenzaldehyde

Structural Information

Molecular Formula
C8H5BrF2O2
SMILES
COC1=C(C(=C(C=C1F)Br)C=O)F
InChI
InChI=1S/C8H5BrF2O2/c1-13-8-6(10)2-5(9)4(3-12)7(8)11/h2-3H,1H3
InChIKey
AQVSGQVOLJDRTE-UHFFFAOYSA-N
Compound name
6-bromo-2,4-difluoro-3-methoxybenzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
Patents

249.9441 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.951376 139.5
[M+Na]+ 272.933318 154.1
[M-H]- 248.936824 144.4
[M+NH4]+ 267.977923 161.2
[M+K]+ 288.907258 143.0
[M+H-H2O]+ 232.941360 138.5
[M+HCOO]- 294.942301 160.3
[M+CH3COO]- 308.957951 191.5
[M+Na-2H]- 270.918766 145.3
[M]+ 249.94355142 158.8
[M]- 249.94464858 158.8
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