CID 289502

18184-75-3

Structural Information

Molecular Formula

C₁₄H₁₀N₂O₂

SMILES

C1=CC=C(C=C1)CN2C(=O)C3=C(C2=O)N=CC=C3

InChI

InChI=1S/C14H10N2O2/c17-13-11-7-4-8-15-12(11)14(18)16(13)9-10-5-2-1-3-6-10/h1-8H,9H2

InChIKey

DWUBVULEMQOCPO-UHFFFAOYSA-N

Compound name

6-benzylpyrrolo[3,4-b]pyridine-5,7-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 8
References: 97
Patents: 238.07423 Da
Monoisotopic Mass: 1.7
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]+	239.081506	151.4
[M+Na]+	261.063448	161.6
[M-H]-	237.066954	156.9
[M+NH4]+	256.108053	169.1
[M+K]+	277.037388	156.8
[M+H-H2O]+	221.071490	143.0
[M+HCOO]-	283.072431	173.1
[M+CH3COO]-	297.088081	164.4
[M+Na-2H]-	259.048896	156.5
[M]+	238.07368142	152.2
[M]-	238.07477858	152.2

Literature stripe

literature stripe

Patent stripe

patents stripe