CID 54775401

1353500-00-1

Structural Information

Molecular Formula

C₁₃H₁₉N₅O₂

SMILES

CC(C)(C)OC(=O)N1CCC(C1)N2C=C(C(=N2)N)C#N

InChI

InChI=1S/C13H19N5O2/c1-13(2,3)20-12(19)17-5-4-10(8-17)18-7-9(6-14)11(15)16-18/h7,10H,4-5,8H2,1-3H3,(H2,15,16)

InChIKey

BBKHBWKCODLWNN-UHFFFAOYSA-N

Compound name

tert-butyl 3-(3-amino-4-cyanopyrazol-1-yl)pyrrolidine-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 277.15387 Da
Monoisotopic Mass: 1.1
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]+	278.161146	165.2
[M+Na]+	300.143088	173.1
[M-H]-	276.146594	166.5
[M+NH4]+	295.187693	178.3
[M+K]+	316.117028	170.8
[M+H-H2O]+	260.151130	149.7
[M+HCOO]-	322.152071	179.4
[M+CH3COO]-	336.167721	209.9
[M+Na-2H]-	298.128536	163.9
[M]+	277.15332142	158.8
[M]-	277.15441858	158.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.