CID 2737022

282093-48-5

Structural Information

Molecular Formula

C₁₂H₁₆N₂O₃

SMILES

C1CCN(C1)C2=C(C(=O)C2=O)N3CCOCC3

InChI

InChI=1S/C12H16N2O3/c15-11-9(13-3-1-2-4-13)10(12(11)16)14-5-7-17-8-6-14/h1-8H2

InChIKey

INDCFFAROPASLT-UHFFFAOYSA-N

Compound name

3-morpholin-4-yl-4-pyrrolidin-1-ylcyclobut-3-ene-1,2-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 2
Patents: 236.11609 Da
Monoisotopic Mass: 0.4
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]+	237.123366	143.5
[M+Na]+	259.105308	149.1
[M-H]-	235.108814	150.6
[M+NH4]+	254.149913	152.3
[M+K]+	275.079248	150.8
[M+H-H2O]+	219.113350	130.6
[M+HCOO]-	281.114291	160.7
[M+CH3COO]-	295.129941	192.0
[M+Na-2H]-	257.090756	145.6
[M]+	236.11554142	149.8
[M]-	236.11663858	149.8

Literature stripe

literature stripe

Patent stripe

patents stripe