CID 224011

2-bromoisovanillin

Structural Information

Molecular Formula
C8H7BrO3
SMILES
COC1=C(C(=C(C=C1)C=O)Br)O
InChI
InChI=1S/C8H7BrO3/c1-12-6-3-2-5(4-10)7(9)8(6)11/h2-4,11H,1H3
InChIKey
QPDFBPIHEDAUKK-UHFFFAOYSA-N
Compound name
2-bromo-3-hydroxy-4-methoxybenzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

230
Patents

229.95786 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.965136 136.2
[M+Na]+ 252.947078 149.3
[M-H]- 228.950584 142.0
[M+NH4]+ 247.991683 157.7
[M+K]+ 268.921018 138.7
[M+H-H2O]+ 212.955120 136.7
[M+HCOO]- 274.956061 157.8
[M+CH3COO]- 288.971711 184.8
[M+Na-2H]- 250.932526 143.4
[M]+ 229.95731142 157.0
[M]- 229.95840858 157.0
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