CID 13979730

3-(5-bromopyridin-2-yl)prop-2-yn-1-ol

Structural Information

Molecular Formula
C8H6BrNO
SMILES
C1=CC(=NC=C1Br)C#CCO
InChI
InChI=1S/C8H6BrNO/c9-7-3-4-8(10-6-7)2-1-5-11/h3-4,6,11H,5H2
InChIKey
HDNAKCCUGDNOSZ-UHFFFAOYSA-N
Compound name
3-(5-bromopyridin-2-yl)prop-2-yn-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

122
Patents

210.96329 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.97057 132.4
[M+Na]+ 233.95251 146.3
[M-H]- 209.95601 133.6
[M+NH4]+ 228.99711 150.7
[M+K]+ 249.92645 134.0
[M+H-H2O]+ 193.96055 126.3
[M+HCOO]- 255.96149 149.3
[M+CH3COO]- 269.97714 187.6
[M+Na-2H]- 231.93796 140.0
[M]+ 210.96274 143.3
[M]- 210.96384 143.3
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