CID 3077188

Brn 4812224

Structural Information

Molecular Formula

C₁₃H₁₄N₂O₂

SMILES

C1CN2C(CC(=O)NCC2=O)C3=CC=CC=C31

InChI

InChI=1S/C13H14N2O2/c16-12-7-11-10-4-2-1-3-9(10)5-6-15(11)13(17)8-14-12/h1-4,11H,5-8H2,(H,14,16)

InChIKey

WFRMLSMTLXCPTH-UHFFFAOYSA-N

Compound name

1,3,4,7,8,12b-hexahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 230.10553 Da
Monoisotopic Mass: 0.3
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]+	231.112806	148.8
[M+Na]+	253.094748	155.1
[M-H]-	229.098254	150.9
[M+NH4]+	248.139353	164.5
[M+K]+	269.068688	154.2
[M+H-H2O]+	213.102790	141.7
[M+HCOO]-	275.103731	162.4
[M+CH3COO]-	289.119381	159.1
[M+Na-2H]-	251.080196	154.3
[M]+	230.10498142	141.1
[M]-	230.10607858	141.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.