CID 58093

3-(bromoethynyl)-1-hepten-3-ol

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]+ 217.02226 141.1
[M+Na]+ 239.00420 153.5
[M-H]- 215.00770 141.2
[M+NH4]+ 234.04880 160.6
[M+K]+ 254.97814 141.6
[M+H-H2O]+ 199.01224 136.3
[M+HCOO]- 261.01318 156.4
[M+CH3COO]- 275.02883 191.1
[M+Na-2H]- 236.98965 147.1
[M]+ 216.01443 152.8
[M]- 216.01553 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.