CID 21618462

130106-42-2

Structural Information

Molecular Formula

C₈H₁₃N₃O₂

SMILES

CC(C)(C)OC(=O)NC1=CNN=C1

InChI

InChI=1S/C8H13N3O2/c1-8(2,3)13-7(12)11-6-4-9-10-5-6/h4-5H,1-3H3,(H,9,10)(H,11,12)

InChIKey

PTVIULBFZPNHNQ-UHFFFAOYSA-N

Compound name

tert-butyl N-(1H-pyrazol-4-yl)carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 30
Patents: 183.10077 Da
Monoisotopic Mass: 1.0
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]+	184.10805	140.3
[M+Na]+	206.08999	148.5
[M+NH4]+	201.13459	146.0
[M+K]+	222.06393	147.2
[M-H]-	182.09349	138.5
[M+Na-2H]-	204.07544	144.0
[M]+	183.10022	140.5
[M]-	183.10132	140.5

Literature stripe

literature stripe

Patent stripe

patents stripe