CID 69157582

Methyl 5-amino-4-bromo-1h-pyrazole-3-carboxylate hydrobromide

Structural Information

Molecular Formula

C₅H₆BrN₃O₂

SMILES

COC(=O)C1=C(C(=NN1)N)Br

InChI

InChI=1S/C5H6BrN3O2/c1-11-5(10)3-2(6)4(7)9-8-3/h1H3,(H3,7,8,9)

InChIKey

VQCLUHFFNGRFCC-UHFFFAOYSA-N

Compound name

methyl 3-amino-4-bromo-1H-pyrazole-5-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 218.96434 Da
Monoisotopic Mass: 0.7
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	135.9
[M+Na]+	241.953558	148.4
[M-H]-	217.957064	138.7
[M+NH4]+	236.998163	156.1
[M+K]+	257.927498	137.6
[M+H-H2O]+	201.961600	134.7
[M+HCOO]-	263.962541	156.0
[M+CH3COO]-	277.978191	182.6
[M+Na-2H]-	239.939006	141.1
[M]+	218.96379142	153.1
[M]-	218.96488858	153.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe