CID 213073

25457-78-7

Structural Information

Molecular Formula
C6H7BrO
SMILES
CC(C=C)(C#CBr)O
InChI
InChI=1S/C6H7BrO/c1-3-6(2,8)4-5-7/h3,8H,1H2,2H3
InChIKey
BVDFRFZHZDLMNP-UHFFFAOYSA-N
Compound name
5-bromo-3-methylpent-1-en-4-yn-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

173.96803 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.97531 129.1
[M+Na]+ 196.95725 142.5
[M-H]- 172.96075 129.7
[M+NH4]+ 192.00185 150.0
[M+K]+ 212.93119 131.3
[M+H-H2O]+ 156.96529 124.8
[M+HCOO]- 218.96623 145.3
[M+CH3COO]- 232.98188 183.5
[M+Na-2H]- 194.94270 136.5
[M]+ 173.96748 139.9
[M]- 173.96858 139.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe