CID 155641229

2169640-98-4

Structural Information

Molecular Formula

C₁₀H₁₆BrN₃O₂

SMILES

CC(C)(C)OC(=O)NCC1=NN(C(=C1)Br)C

InChI

InChI=1S/C10H16BrN3O2/c1-10(2,3)16-9(15)12-6-7-5-8(11)14(4)13-7/h5H,6H2,1-4H3,(H,12,15)

InChIKey

APJVVWMCQRIKEJ-UHFFFAOYSA-N

Compound name

tert-butyl N-[(5-bromo-1-methylpyrazol-3-yl)methyl]carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 289.0426 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]+	290.049876	158.8
[M+Na]+	312.031818	170.3
[M-H]-	288.035324	163.0
[M+NH4]+	307.076423	177.6
[M+K]+	328.005758	159.9
[M+H-H2O]+	272.039860	157.4
[M+HCOO]-	334.040801	177.9
[M+CH3COO]-	348.056451	198.7
[M+Na-2H]-	310.017266	163.7
[M]+	289.04205142	179.8
[M]-	289.04314858	179.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe