CID 200427

4-bromo-2-methyl-3-butyn-2-ol

Structural Information

Molecular Formula
C5H7BrO
SMILES
CC(C)(C#CBr)O
InChI
InChI=1S/C5H7BrO/c1-5(2,7)3-4-6/h7H,1-2H3
InChIKey
PCIPCEOKFBAUNM-UHFFFAOYSA-N
Compound name
4-bromo-2-methylbut-3-yn-2-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

45
Patents

161.96803 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.97531 125.6
[M+Na]+ 184.95725 139.1
[M-H]- 160.96075 126.3
[M+NH4]+ 180.00185 147.0
[M+K]+ 200.93119 128.7
[M+H-H2O]+ 144.96529 121.4
[M+HCOO]- 206.96623 141.9
[M+CH3COO]- 220.98188 181.8
[M+Na-2H]- 182.94270 133.5
[M]+ 161.96748 136.6
[M]- 161.96858 136.6
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