CID 204524

Gentiadol

Structural Information

Molecular Formula
C10H13NO2
SMILES
C=CC1=C(C(=CN=C1)CO)CCO
InChI
InChI=1S/C10H13NO2/c1-2-8-5-11-6-9(7-13)10(8)3-4-12/h2,5-6,12-13H,1,3-4,7H2
InChIKey
DNLMXRFMBPCFBP-UHFFFAOYSA-N
Compound name
2-[3-ethenyl-5-(hydroxymethyl)pyridin-4-yl]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

179.09464 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.10192 138.6
[M+Na]+ 202.08386 146.9
[M-H]- 178.08736 138.5
[M+NH4]+ 197.12846 156.5
[M+K]+ 218.05780 143.3
[M+H-H2O]+ 162.09190 132.7
[M+HCOO]- 224.09284 159.2
[M+CH3COO]- 238.10849 177.2
[M+Na-2H]- 200.06931 144.0
[M]+ 179.09409 138.6
[M]- 179.09519 138.6
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

No patent data available for this compound.