CID 4057029

438243-87-9

Structural Information

Molecular Formula

C₁₀H₈BrN₃O₂

SMILES

C1=CC(=CC=C1N2C(=C(C=N2)C(=O)O)N)Br

InChI

InChI=1S/C10H8BrN3O2/c11-6-1-3-7(4-2-6)14-9(12)8(5-13-14)10(15)16/h1-5H,12H2,(H,15,16)

InChIKey

LETBMJDJOXXFJY-UHFFFAOYSA-N

Compound name

5-amino-1-(4-bromophenyl)pyrazole-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 40
Patents: 280.97998 Da
Monoisotopic Mass: 2.3
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]+	281.98726	151.7
[M+Na]+	303.96920	163.9
[M-H]-	279.97270	157.6
[M+NH4]+	299.01380	169.4
[M+K]+	319.94314	151.9
[M+H-H2O]+	263.97724	149.9
[M+HCOO]-	325.97818	171.7
[M+CH3COO]-	339.99383	194.4
[M+Na-2H]-	301.95465	156.1
[M]+	280.97943	169.0
[M]-	280.98053	169.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe