CID 394347

221635-42-3

Structural Information

Molecular Formula

C₁₂H₁₄N₂O₃

SMILES

CC1=C(C(=O)C(=C(C1=O)N2CC2)CO)N3CC3

InChI

InChI=1S/C12H14N2O3/c1-7-9(13-2-3-13)12(17)8(6-15)10(11(7)16)14-4-5-14/h15H,2-6H2,1H3

InChIKey

JKDLOGLNPDVUCX-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 7
References: 97
Patents: 234.10045 Da
Monoisotopic Mass: 0.1
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]+	235.10773	135.4
[M+Na]+	257.08967	148.8
[M+NH4]+	252.13427	142.5
[M+K]+	273.06361	147.9
[M-H]-	233.09317	149.4
[M+Na-2H]-	255.07512	145.9
[M]+	234.09990	143.1
[M]-	234.10100	143.1

Literature stripe

literature stripe

Patent stripe

patents stripe