CID 816765

3-bromo-4-methylbenzaldehyde

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

553
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 130.3
[M+Na]+ 220.95725 143.4
[M-H]- 196.96075 137.3
[M+NH4]+ 216.00185 153.7
[M+K]+ 236.93119 132.7
[M+H-H2O]+ 180.96529 131.2
[M+HCOO]- 242.96623 153.1
[M+CH3COO]- 256.98188 182.3
[M+Na-2H]- 218.94270 138.8
[M]+ 197.96748 149.9
[M]- 197.96858 149.9
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