CID 13227144

5-bromopent-4-yn-1-ol

Structural Information

Molecular Formula
C5H7BrO
SMILES
C(CC#CBr)CO
InChI
InChI=1S/C5H7BrO/c6-4-2-1-3-5-7/h7H,1,3,5H2
InChIKey
JSBHKLPMLZCHNT-UHFFFAOYSA-N
Compound name
5-bromopent-4-yn-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

161.96803 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.97531 121.4
[M+Na]+ 184.95725 134.6
[M-H]- 160.96075 121.7
[M+NH4]+ 180.00185 142.7
[M+K]+ 200.93119 123.8
[M+H-H2O]+ 144.96529 116.7
[M+HCOO]- 206.96623 139.0
[M+CH3COO]- 220.98188 181.5
[M+Na-2H]- 182.94270 129.2
[M]+ 161.96748 132.9
[M]- 161.96858 132.9
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