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

205
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

literature stripe

Patent stripe

patents stripe