CID 58093

100860-63-7

Structural Information

Molecular Formula
C9H13BrO
SMILES
CCCCC(C=C)(C#CBr)O
InChI
InChI=1S/C9H13BrO/c1-3-5-6-9(11,4-2)7-8-10/h4,11H,2-3,5-6H2,1H3
InChIKey
FIDYSNVOHNGRHY-UHFFFAOYSA-N
Compound name
3-(2-bromoethynyl)hept-1-en-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

216.01498 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.022256 141.1
[M+Na]+ 239.004198 153.5
[M-H]- 215.007704 141.2
[M+NH4]+ 234.048803 160.6
[M+K]+ 254.978138 141.6
[M+H-H2O]+ 199.012240 136.3
[M+HCOO]- 261.013181 156.4
[M+CH3COO]- 275.028831 191.1
[M+Na-2H]- 236.989646 147.1
[M]+ 216.01443142 152.8
[M]- 216.01552858 152.8
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.