CID 50987300

1-(2-bromoethyl)-3-nitro-1h-pyrazole

Structural Information

Molecular Formula

C₅H₆BrN₃O₂

SMILES

C1=CN(N=C1[N+](=O)[O-])CCBr

InChI

InChI=1S/C5H6BrN3O2/c6-2-4-8-3-1-5(7-8)9(10)11/h1,3H,2,4H2

InChIKey

PHKHRTPFEHTJFQ-UHFFFAOYSA-N

Compound name

1-(2-bromoethyl)-3-nitropyrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 218.96434 Da
Monoisotopic Mass: 1.1
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]+	219.971616	137.3
[M+Na]+	241.953558	149.3
[M-H]-	217.957064	141.7
[M+NH4]+	236.998163	158.0
[M+K]+	257.927498	135.8
[M+H-H2O]+	201.961600	140.5
[M+HCOO]-	263.962541	160.1
[M+CH3COO]-	277.978191	178.2
[M+Na-2H]-	239.939006	146.8
[M]+	218.96379142	155.7
[M]-	218.96488858	155.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe