CID 142469970

Chembl4466481

Structural Information

Molecular Formula

C₁₂H₁₁N₅O₃

SMILES

C1CC(=O)NC(=O)C1N2C(=O)C3=C(C(=CC=C3)N)N=N2

InChI

InChI=1S/C12H11N5O3/c13-7-3-1-2-6-10(7)15-16-17(12(6)20)8-4-5-9(18)14-11(8)19/h1-3,8H,4-5,13H2,(H,14,18,19)

InChIKey

MFVYUPMTXJMKPP-UHFFFAOYSA-N

Compound name

3-(8-amino-4-oxo-1,2,3-benzotriazin-3-yl)piperidine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 24
Patents: 273.08618 Da
Monoisotopic Mass: 0.1
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]+	274.09346	163.4
[M+Na]+	296.07540	173.1
[M-H]-	272.07890	164.3
[M+NH4]+	291.12000	173.8
[M+K]+	312.04934	167.1
[M+H-H2O]+	256.08344	153.4
[M+HCOO]-	318.08438	178.2
[M+CH3COO]-	332.10003	173.1
[M+Na-2H]-	294.06085	167.9
[M]+	273.08563	158.9
[M]-	273.08673	158.9

Literature stripe

literature stripe

Patent stripe

patents stripe