CID 9899604

128740-13-6

Structural Information

Molecular Formula

C₁₄H₁₆N₂O₂

SMILES

C1CC2C(C(=O)N(C2=O)CC3=CC=CC=C3)NC1

InChI

InChI=1S/C14H16N2O2/c17-13-11-7-4-8-15-12(11)14(18)16(13)9-10-5-2-1-3-6-10/h1-3,5-6,11-12,15H,4,7-9H2

InChIKey

RRBLNPCNHNHAFW-UHFFFAOYSA-N

Compound name

6-benzyl-1,2,3,4,4a,7a-hexahydropyrrolo[3,4-b]pyridine-5,7-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 114
Patents: 244.12119 Da
Monoisotopic Mass: 0.9
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]+	245.128466	156.3
[M+Na]+	267.110408	162.9
[M-H]-	243.113914	159.2
[M+NH4]+	262.155013	172.8
[M+K]+	283.084348	157.9
[M+H-H2O]+	227.118450	148.1
[M+HCOO]-	289.119391	172.1
[M+CH3COO]-	303.135041	166.8
[M+Na-2H]-	265.095856	157.9
[M]+	244.12064142	150.9
[M]-	244.12173858	150.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe