CID 71627

Inproquone

Structural Information

Molecular Formula

C₁₆H₂₂N₂O₄

SMILES

CCCOC1=C(C(=O)C(=C(C1=O)N2CC2)OCCC)N3CC3

InChI

InChI=1S/C16H22N2O4/c1-3-9-21-15-11(17-5-6-17)14(20)16(22-10-4-2)12(13(15)19)18-7-8-18/h3-10H2,1-2H3

InChIKey

NOVZFMNCTCKLPF-UHFFFAOYSA-N

Compound name

2,5-bis(aziridin-1-yl)-3,6-dipropoxycyclohexa-2,5-diene-1,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 48
References: 405
Patents: 306.15796 Da
Monoisotopic Mass: 2.0
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]+	307.16524	149.8
[M+Na]+	329.14718	162.7
[M+NH4]+	324.19178	156.3
[M+K]+	345.12112	161.3
[M-H]-	305.15068	163.7
[M+Na-2H]-	327.13263	159.8
[M]+	306.15741	157.4
[M]-	306.15851	157.4

Literature stripe

literature stripe

Patent stripe

patents stripe