CID 16641083

3-bromo-5-methylbenzaldehyde

Structural Information

Molecular Formula
C8H7BrO
SMILES
CC1=CC(=CC(=C1)Br)C=O
InChI
InChI=1S/C8H7BrO/c1-6-2-7(5-10)4-8(9)3-6/h2-5H,1H3
InChIKey
DMSLPBFUZSQMQT-UHFFFAOYSA-N
Compound name
3-bromo-5-methylbenzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

183
Patents

197.96803 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.97531 131.1
[M+Na]+ 220.95725 135.9
[M+NH4]+ 216.00185 136.8
[M+K]+ 236.93119 135.2
[M-H]- 196.96075 132.3
[M+Na-2H]- 218.94270 135.8
[M]+ 197.96748 131.0
[M]- 197.96858 131.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe