CID 13773679

106693-44-1

Structural Information

Molecular Formula

C₈H₁₅N₃O₃

SMILES

CC(C)(C)OC(=O)NC1CNNC1=O

InChI

InChI=1S/C8H15N3O3/c1-8(2,3)14-7(13)10-5-4-9-11-6(5)12/h5,9H,4H2,1-3H3,(H,10,13)(H,11,12)

InChIKey

ZQKRXICHSSNONQ-UHFFFAOYSA-N

Compound name

tert-butyl N-(3-oxopyrazolidin-4-yl)carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 24
Patents: 201.11134 Da
Monoisotopic Mass: -0.2
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]+	202.11862	146.6
[M+Na]+	224.10056	152.1
[M-H]-	200.10406	144.6
[M+NH4]+	219.14516	163.2
[M+K]+	240.07450	150.5
[M+H-H2O]+	184.10860	140.3
[M+HCOO]-	246.10954	163.1
[M+CH3COO]-	260.12519	179.1
[M+Na-2H]-	222.08601	149.4
[M]+	201.11079	142.3
[M]-	201.11189	142.3

Literature stripe

literature stripe

Patent stripe

patents stripe