CID 59231678

1040377-17-0

Structural Information

Molecular Formula

C₉H₁₃BrN₂O₂

SMILES

CCOC(=O)C(C)(C)N1C=C(C=N1)Br

InChI

InChI=1S/C9H13BrN2O2/c1-4-14-8(13)9(2,3)12-6-7(10)5-11-12/h5-6H,4H2,1-3H3

InChIKey

LUZUFIVVNUMTGP-UHFFFAOYSA-N

Compound name

ethyl 2-(4-bromopyrazol-1-yl)-2-methylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 46
Patents: 260.01605 Da
Monoisotopic Mass: 1.9
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]+	261.023326	150.7
[M+Na]+	283.005268	162.7
[M-H]-	259.008774	154.9
[M+NH4]+	278.049873	170.7
[M+K]+	298.979208	153.0
[M+H-H2O]+	243.013310	150.2
[M+HCOO]-	305.014251	169.3
[M+CH3COO]-	319.029901	191.4
[M+Na-2H]-	280.990716	156.5
[M]+	260.01550142	172.1
[M]-	260.01659858	172.1

Literature stripe

literature stripe

Patent stripe

patents stripe