CID 3042944

Brn 0690173

Structural Information

Molecular Formula

C₁₇H₂₃N₃O₂

SMILES

CN(C)CCCC1(C(=O)NC2=CC=CC=C2NC1=O)CC=C

InChI

InChI=1S/C17H23N3O2/c1-4-10-17(11-7-12-20(2)3)15(21)18-13-8-5-6-9-14(13)19-16(17)22/h4-6,8-9H,1,7,10-12H2,2-3H3,(H,18,21)(H,19,22)

InChIKey

VLSDENHCXBCRIE-UHFFFAOYSA-N

Compound name

3-[3-(dimethylamino)propyl]-3-prop-2-enyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 301.17902 Da
Monoisotopic Mass: 1.9
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]+	302.186296	170.0
[M+Na]+	324.168238	175.1
[M-H]-	300.171744	171.3
[M+NH4]+	319.212843	183.7
[M+K]+	340.142178	174.5
[M+H-H2O]+	284.176280	162.0
[M+HCOO]-	346.177221	185.4
[M+CH3COO]-	360.192871	207.1
[M+Na-2H]-	322.153686	172.9
[M]+	301.17847142	165.8
[M]-	301.17956858	165.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.