CID 98662

3-bromo-4-methoxybenzaldehyde

Structural Information

Molecular Formula
C8H7BrO2
SMILES
COC1=C(C=C(C=C1)C=O)Br
InChI
InChI=1S/C8H7BrO2/c1-11-8-3-2-6(5-10)4-7(8)9/h2-5H,1H3
InChIKey
QMPNFQLVIGPNEI-UHFFFAOYSA-N
Compound name
3-bromo-4-methoxybenzaldehyde
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

1204
Patents

213.96294 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.970216 133.2
[M+Na]+ 236.952158 146.2
[M-H]- 212.955664 140.1
[M+NH4]+ 231.996763 155.9
[M+K]+ 252.926098 135.9
[M+H-H2O]+ 196.960200 133.8
[M+HCOO]- 258.961141 156.2
[M+CH3COO]- 272.976791 184.2
[M+Na-2H]- 234.937606 141.7
[M]+ 213.96239142 154.1
[M]- 213.96348858 154.1
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