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

40
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 127.3
[M+Na]+ 184.95725 129.7
[M+NH4]+ 180.00185 129.1
[M+K]+ 200.93119 127.9
[M-H]- 160.96075 118.7
[M+Na-2H]- 182.94270 126.8
[M]+ 161.96748 123.4
[M]- 161.96858 123.4
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