CID 3071662

Brn 4819308

Structural Information

Molecular Formula

C₁₄H₁₁N₃O₄

SMILES

CC(=O)OC1=CC=CC=C1C2=NC3=C(C=NN3C)C(=O)O2

InChI

InChI=1S/C14H11N3O4/c1-8(18)20-11-6-4-3-5-9(11)13-16-12-10(14(19)21-13)7-15-17(12)2/h3-7H,1-2H3

InChIKey

RXPHUZNYEGEETB-UHFFFAOYSA-N

Compound name

[2-(1-methyl-4-oxopyrazolo[5,4-d][1,3]oxazin-6-yl)phenyl] acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 285.07495 Da
Monoisotopic Mass: 1.3
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]+	286.082226	161.2
[M+Na]+	308.064168	173.8
[M-H]-	284.067674	167.3
[M+NH4]+	303.108773	174.7
[M+K]+	324.038108	171.2
[M+H-H2O]+	268.072210	152.3
[M+HCOO]-	330.073151	182.7
[M+CH3COO]-	344.088801	174.5
[M+Na-2H]-	306.049616	166.9
[M]+	285.07440142	168.5
[M]-	285.07549858	168.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.