CID 3074836

164071-31-2

Structural Information

Molecular Formula

C₁₂H₁₃N₃O₄

SMILES

CC1=CC2=C(C(=NN(C2=O)C)OC(=O)C)C(=O)N1C

InChI

InChI=1S/C12H13N3O4/c1-6-5-8-9(12(18)14(6)3)10(19-7(2)16)13-15(4)11(8)17/h5H,1-4H3

InChIKey

MIYPXMRQKRCNAD-UHFFFAOYSA-N

Compound name

(2,6,7-trimethyl-1,5-dioxopyrido[3,4-d]pyridazin-4-yl) acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 263.0906 Da
Monoisotopic Mass: -0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	264.097876	155.3
[M+Na]+	286.079818	168.6
[M-H]-	262.083324	157.6
[M+NH4]+	281.124423	170.1
[M+K]+	302.053758	165.6
[M+H-H2O]+	246.087860	147.5
[M+HCOO]-	308.088801	174.9
[M+CH3COO]-	322.104451	199.7
[M+Na-2H]-	284.065266	159.8
[M]+	263.09005142	161.9
[M]-	263.09114858	161.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.