CID 12751607

80356-97-4

Structural Information

Molecular Formula

C₇H₅N₃O₂

SMILES

CC1=CN=C2C(=N1)C(=O)NC2=O

InChI

InChI=1S/C7H5N3O2/c1-3-2-8-4-5(9-3)7(12)10-6(4)11/h2H,1H3,(H,10,11,12)

InChIKey

KHKIDNHBRDOFOB-UHFFFAOYSA-N

Compound name

3-methylpyrrolo[3,4-b]pyrazine-5,7-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 163.03818 Da
Monoisotopic Mass: -0.4
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]+	164.045456	131.1
[M+Na]+	186.027398	142.7
[M-H]-	162.030904	131.2
[M+NH4]+	181.072003	150.4
[M+K]+	202.001338	139.4
[M+H-H2O]+	146.035440	124.4
[M+HCOO]-	208.036381	150.9
[M+CH3COO]-	222.052031	174.5
[M+Na-2H]-	184.012846	137.2
[M]+	163.03763142	130.8
[M]-	163.03872858	130.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe