CID 86209565

Diquat metabolite

Structural Information

Molecular Formula
C8H9N2O
SMILES
C1C[N+]2=CC=CC=C2C(=O)N1
InChI
InChI=1S/C8H8N2O/c11-8-7-3-1-2-5-10(7)6-4-9-8/h1-3,5H,4,6H2/p+1
InChIKey
LCIXSECGVFWZKB-UHFFFAOYSA-O
Compound name
3,4-dihydro-2H-pyrido[1,2-a]pyrazin-5-ium-1-one
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

62
Patents

149.07149 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 150.078766 129.2
[M+Na]+ 172.060708 137.1
[M-H]- 148.064214 129.7
[M+NH4]+ 167.105313 147.7
[M+K]+ 188.034648 128.4
[M+H-H2O]+ 132.068750 125.0
[M+HCOO]- 194.069691 147.1
[M+CH3COO]- 208.085341 164.7
[M+Na-2H]- 170.046156 140.4
[M]+ 149.07094142 123.7
[M]- 149.07203858 123.7
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

No patent data available for this compound.