CID 83904756

Schembl19510721

Structural Information

Molecular Formula

C₁₁H₉BrN₂O₂

SMILES

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

InChI

InChI=1S/C11H9BrN2O2/c12-9-1-3-10(4-2-9)14-7-8(6-13-14)5-11(15)16/h1-4,6-7H,5H2,(H,15,16)

InChIKey

SSNDJPJGUJVGOF-UHFFFAOYSA-N

Compound name

2-[1-(4-bromophenyl)pyrazol-4-yl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 279.98474 Da
Monoisotopic Mass: 2.0
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]+	280.992016	152.4
[M+Na]+	302.973958	164.4
[M-H]-	278.977464	158.4
[M+NH4]+	298.018563	170.6
[M+K]+	318.947898	152.9
[M+H-H2O]+	262.982000	151.2
[M+HCOO]-	324.982941	171.8
[M+CH3COO]-	338.998591	191.9
[M+Na-2H]-	300.959406	157.5
[M]+	279.98419142	171.3
[M]-	279.98528858	171.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe