CID 13966984

4-bromo-3-methylbut-2-en-1-ol

Structural Information

Molecular Formula
C5H9BrO
SMILES
C/C(=C\CO)/CBr
InChI
InChI=1S/C5H9BrO/c1-5(4-6)2-3-7/h2,7H,3-4H2,1H3/b5-2+
InChIKey
DSQXMIYNGKOIQC-GORDUTHDSA-N
Compound name
(E)-4-bromo-3-methylbut-2-en-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

163.98367 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.99095 128.3
[M+Na]+ 186.97289 139.1
[M-H]- 162.97639 130.3
[M+NH4]+ 182.01749 151.9
[M+K]+ 202.94683 128.7
[M+H-H2O]+ 146.98093 129.5
[M+HCOO]- 208.98187 147.9
[M+CH3COO]- 222.99752 173.9
[M+Na-2H]- 184.95834 135.2
[M]+ 163.98312 145.7
[M]- 163.98422 145.7
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