CID 76581

Ginkgotoxin

Structural Information

Molecular Formula
C9H13NO3
SMILES
CC1=NC=C(C(=C1O)COC)CO
InChI
InChI=1S/C9H13NO3/c1-6-9(12)8(5-13-2)7(4-11)3-10-6/h3,11-12H,4-5H2,1-2H3
InChIKey
SVINQHQHARVZFF-UHFFFAOYSA-N
Compound name
5-(hydroxymethyl)-4-(methoxymethyl)-2-methylpyridin-3-ol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

27
References

254
Patents

183.08954 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.09682 138.0
[M+Na]+ 206.07876 147.2
[M-H]- 182.08226 138.3
[M+NH4]+ 201.12336 156.0
[M+K]+ 222.05270 145.0
[M+H-H2O]+ 166.08680 132.1
[M+HCOO]- 228.08774 158.9
[M+CH3COO]- 242.10339 178.4
[M+Na-2H]- 204.06421 143.1
[M]+ 183.08899 140.2
[M]- 183.09009 140.2
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