CID 7127825

3-(bromomethyl)benzaldehyde

Structural Information

Molecular Formula
C8H7BrO
SMILES
C1=CC(=CC(=C1)C=O)CBr
InChI
InChI=1S/C8H7BrO/c9-5-7-2-1-3-8(4-7)6-10/h1-4,6H,5H2
InChIKey
OEPGAYXSRGROSQ-UHFFFAOYSA-N
Compound name
3-(bromomethyl)benzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

478
Patents

197.96803 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.97531 131.2
[M+Na]+ 220.95725 143.4
[M-H]- 196.96075 137.8
[M+NH4]+ 216.00185 154.3
[M+K]+ 236.93119 132.8
[M+H-H2O]+ 180.96529 132.0
[M+HCOO]- 242.96623 154.0
[M+CH3COO]- 256.98188 181.3
[M+Na-2H]- 218.94270 140.3
[M]+ 197.96748 150.5
[M]- 197.96858 150.5
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