CID 90684

5-bromo-2-methoxybenzaldehyde

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

9
References

2825
Patents

213.96294 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.97022 133.2
[M+Na]+ 236.95216 146.2
[M-H]- 212.95566 140.1
[M+NH4]+ 231.99676 155.9
[M+K]+ 252.92610 135.9
[M+H-H2O]+ 196.96020 133.8
[M+HCOO]- 258.96114 156.2
[M+CH3COO]- 272.97679 184.2
[M+Na-2H]- 234.93761 141.7
[M]+ 213.96239 154.1
[M]- 213.96349 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