CID 165884841

5-bromo-2-ethynylbenzaldehyde

Structural Information

Molecular Formula
C9H5BrO
SMILES
C#CC1=C(C=C(C=C1)Br)C=O
InChI
InChI=1S/C9H5BrO/c1-2-7-3-4-9(10)5-8(7)6-11/h1,3-6H
InChIKey
BQXAHXVAXSNNLA-UHFFFAOYSA-N
Compound name
5-bromo-2-ethynylbenzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

207.95238 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.95966 131.7
[M+Na]+ 230.94160 147.0
[M-H]- 206.94510 136.0
[M+NH4]+ 225.98620 152.2
[M+K]+ 246.91554 134.6
[M+H-H2O]+ 190.94964 126.5
[M+HCOO]- 252.95058 151.0
[M+CH3COO]- 266.96623 191.5
[M+Na-2H]- 228.92705 138.8
[M]+ 207.95183 144.1
[M]- 207.95293 144.1
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.