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 138.2
[M+Na]+ 244.95725 143.3
[M+NH4]+ 240.00185 140.6
[M+K]+ 260.93119 139.3
[M-H]- 220.96075 132.4
[M+Na-2H]- 242.94270 140.1
[M]+ 221.96748 135.6
[M]- 221.96858 135.6
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.