CID 145874704

3-(bromomethyl)-5-ethynylbenzaldehyde

Structural Information

Molecular Formula
C10H7BrO
SMILES
C#CC1=CC(=CC(=C1)C=O)CBr
InChI
InChI=1S/C10H7BrO/c1-2-8-3-9(6-11)5-10(4-8)7-12/h1,3-5,7H,6H2
InChIKey
ABOMMRQGOBINHX-UHFFFAOYSA-N
Compound name
3-(bromomethyl)-5-ethynylbenzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

221.96803 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.97531 135.8
[M+Na]+ 244.95725 150.7
[M-H]- 220.96075 139.9
[M+NH4]+ 240.00185 155.8
[M+K]+ 260.93119 138.0
[M+H-H2O]+ 204.96529 130.4
[M+HCOO]- 266.96623 154.8
[M+CH3COO]- 280.98188 194.0
[M+Na-2H]- 242.94270 142.4
[M]+ 221.96748 148.5
[M]- 221.96858 148.5
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

No patent data available for this compound.