CID 86637803

1021736-04-8

Structural Information

Molecular Formula

C₉H₁₄BrN₃O₂

SMILES

CC(C)(C)OC(=O)NC1=NN(C=C1Br)C

InChI

InChI=1S/C9H14BrN3O2/c1-9(2,3)15-8(14)11-7-6(10)5-13(4)12-7/h5H,1-4H3,(H,11,12,14)

InChIKey

UKYJLZKHZXYMDW-UHFFFAOYSA-N

Compound name

tert-butyl N-(4-bromo-1-methylpyrazol-3-yl)carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 26
Patents: 275.02695 Da
Monoisotopic Mass: 1.8
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]+	276.03423	154.2
[M+Na]+	298.01617	166.1
[M-H]-	274.01967	158.6
[M+NH4]+	293.06077	173.6
[M+K]+	313.99011	156.0
[M+H-H2O]+	258.02421	153.0
[M+HCOO]-	320.02515	173.6
[M+CH3COO]-	334.04080	195.9
[M+Na-2H]-	296.00162	159.7
[M]+	275.02640	174.9
[M]-	275.02750	174.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe