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-bromo-2-pyridinyl)prop-2-yn-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

114
Patents

210.96329 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.970566 132.4
[M+Na]+ 233.952508 146.3
[M-H]- 209.956014 133.6
[M+NH4]+ 228.997113 150.7
[M+K]+ 249.926448 134.0
[M+H-H2O]+ 193.960550 126.3
[M+HCOO]- 255.961491 149.3
[M+CH3COO]- 269.977141 187.6
[M+Na-2H]- 231.937956 140.0
[M]+ 210.96274142 143.3
[M]- 210.96383858 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