CID 102199

1-bromo-3-methyl-1-pentyn-3-ol

Structural Information

Molecular Formula
C6H9BrO
SMILES
CCC(C)(C#CBr)O
InChI
InChI=1S/C6H9BrO/c1-3-6(2,8)4-5-7/h8H,3H2,1-2H3
InChIKey
KGKSTPKEAQNJJD-UHFFFAOYSA-N
Compound name
1-bromo-3-methylpent-1-yn-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

311
Patents

175.98367 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.99095 129.6
[M+Na]+ 198.97289 142.8
[M-H]- 174.97639 130.2
[M+NH4]+ 194.01749 150.5
[M+K]+ 214.94683 132.1
[M+H-H2O]+ 158.98093 125.3
[M+HCOO]- 220.98187 145.6
[M+CH3COO]- 234.99752 184.3
[M+Na-2H]- 196.95834 137.0
[M]+ 175.98312 140.9
[M]- 175.98422 140.9
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.