CID 199233

Urea, trimethyl(4-(1-pyrrolidinyl)-2-butynyl)-, ethanedioate (1:1)

Structural Information

Molecular Formula

C₁₂H₂₁N₃O

SMILES

CN(C)C(=O)N(C)CC#CCN1CCCC1

InChI

InChI=1S/C12H21N3O/c1-13(2)12(16)14(3)8-4-5-9-15-10-6-7-11-15/h6-11H2,1-3H3

InChIKey

ZQYSCKVTZKCRBP-UHFFFAOYSA-N

Compound name

1,1,3-trimethyl-3-(4-pyrrolidin-1-ylbut-2-ynyl)urea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 223.16846 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]+	224.175736	154.9
[M+Na]+	246.157678	160.3
[M-H]-	222.161184	156.8
[M+NH4]+	241.202283	171.6
[M+K]+	262.131618	159.2
[M+H-H2O]+	206.165720	140.5
[M+HCOO]-	268.166661	171.5
[M+CH3COO]-	282.182311	204.5
[M+Na-2H]-	244.143126	154.5
[M]+	223.16791142	148.7
[M]-	223.16900858	148.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.