CID 46782904

148891-53-6

Structural Information

Molecular Formula

C₁₁H₇ClN₄O

SMILES

C1C2=NC=CN=C2C(=O)N1C3=NC=C(C=C3)Cl

InChI

InChI=1S/C11H7ClN4O/c12-7-1-2-9(15-5-7)16-6-8-10(11(16)17)14-4-3-13-8/h1-5H,6H2

InChIKey

ZWMNDASTKOEZHE-UHFFFAOYSA-N

Compound name

6-(5-chloropyridin-2-yl)-7H-pyrrolo[3,4-b]pyrazin-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 30
Patents: 246.03084 Da
Monoisotopic Mass: 0.6
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]+	247.03812	152.0
[M+Na]+	269.02006	163.9
[M-H]-	245.02356	154.6
[M+NH4]+	264.06466	167.5
[M+K]+	284.99400	158.0
[M+H-H2O]+	229.02810	142.3
[M+HCOO]-	291.02904	166.6
[M+CH3COO]-	305.04469	164.2
[M+Na-2H]-	267.00551	157.7
[M]+	246.03029	153.8
[M]-	246.03139	153.8

Literature stripe

literature stripe

Patent stripe

patents stripe