CID 3481147

3-(pyridin-2-yl)prop-2-yn-1-ol

Structural Information

Molecular Formula
C8H7NO
SMILES
C1=CC=NC(=C1)C#CCO
InChI
InChI=1S/C8H7NO/c10-7-3-5-8-4-1-2-6-9-8/h1-2,4,6,10H,7H2
InChIKey
JBTFIWAQYSBSEZ-UHFFFAOYSA-N
Compound name
3-pyridin-2-ylprop-2-yn-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

84
Patents

133.05276 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 134.06004 126.8
[M+Na]+ 156.04198 136.8
[M-H]- 132.04548 126.2
[M+NH4]+ 151.08658 144.4
[M+K]+ 172.01592 132.9
[M+H-H2O]+ 116.05002 114.7
[M+HCOO]- 178.05096 143.4
[M+CH3COO]- 192.06661 176.9
[M+Na-2H]- 154.02743 133.9
[M]+ 133.05221 120.2
[M]- 133.05331 120.2
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