CID 13707076

2-bromo-3-methylbenzaldehyde

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

185
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

No literature data available for this compound.

Patent stripe

patents stripe