CID 19616695

1431963-76-6

Structural Information

Molecular Formula

C₅H₆BrN₃O₂

SMILES

C1=C(C(=NN1CC(=O)O)N)Br

InChI

InChI=1S/C5H6BrN3O2/c6-3-1-9(2-4(10)11)8-5(3)7/h1H,2H2,(H2,7,8)(H,10,11)

InChIKey

MAJMYYKXYJAGHX-UHFFFAOYSA-N

Compound name

2-(3-amino-4-bromopyrazol-1-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 218.96434 Da
Monoisotopic Mass: 0.3
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	135.6
[M+Na]+	241.953558	148.0
[M-H]-	217.957064	138.4
[M+NH4]+	236.998163	155.8
[M+K]+	257.927498	137.2
[M+H-H2O]+	201.961600	134.4
[M+HCOO]-	263.962541	155.7
[M+CH3COO]-	277.978191	183.2
[M+Na-2H]-	239.939006	140.9
[M]+	218.96379142	152.9
[M]-	218.96488858	152.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.