CID 118988243

2089292-35-1

Structural Information

Molecular Formula

C₈H₁₁BrN₂O₂

SMILES

CC(C)(C)OC(=O)C1=NNC(=C1)Br

InChI

InChI=1S/C8H11BrN2O2/c1-8(2,3)13-7(12)5-4-6(9)11-10-5/h4H,1-3H3,(H,10,11)

InChIKey

VPIWWRZZTQAJFT-UHFFFAOYSA-N

Compound name

tert-butyl 5-bromo-1H-pyrazole-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 246.0004 Da
Monoisotopic Mass: 2.4
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]+	247.00768	147.4
[M+Na]+	268.98962	159.4
[M-H]-	244.99312	150.5
[M+NH4]+	264.03422	167.4
[M+K]+	284.96356	149.1
[M+H-H2O]+	228.99766	147.3
[M+HCOO]-	290.99860	164.9
[M+CH3COO]-	305.01425	185.6
[M+Na-2H]-	266.97507	153.2
[M]+	245.99985	166.6
[M]-	246.00095	166.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe