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 131.3
[M+Na]+ 198.97289 133.5
[M+NH4]+ 194.01749 133.0
[M+K]+ 214.94683 131.5
[M-H]- 174.97639 122.7
[M+Na-2H]- 196.95834 130.5
[M]+ 175.98312 127.4
[M]- 175.98422 127.4
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