CID 151201

4319-52-2

Structural Information

Molecular Formula
C7H9NO2
SMILES
CC(C1=C[N+](=CC=C1)[O-])O
InChI
InChI=1S/C7H9NO2/c1-6(9)7-3-2-4-8(10)5-7/h2-6,9H,1H3
InChIKey
BKEWBKVKOXHXOQ-UHFFFAOYSA-N
Compound name
1-(1-oxidopyridin-1-ium-3-yl)ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

139.06332 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 140.07060 126.1
[M+Na]+ 162.05254 134.1
[M-H]- 138.05604 126.2
[M+NH4]+ 157.09714 144.9
[M+K]+ 178.02648 127.7
[M+H-H2O]+ 122.06058 125.5
[M+HCOO]- 184.06152 147.2
[M+CH3COO]- 198.07717 161.2
[M+Na-2H]- 160.03799 134.4
[M]+ 139.06277 122.9
[M]- 139.06387 122.9
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