CID 22831930

229163-39-7

Structural Information

Molecular Formula

C₁₁H₉BrN₂O₂

SMILES

CC1=CC(=NN1C2=CC=C(C=C2)Br)C(=O)O

InChI

InChI=1S/C11H9BrN2O2/c1-7-6-10(11(15)16)13-14(7)9-4-2-8(12)3-5-9/h2-6H,1H3,(H,15,16)

InChIKey

GBVBVQGYDHSPRL-UHFFFAOYSA-N

Compound name

1-(4-bromophenyl)-5-methylpyrazole-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 279.98474 Da
Monoisotopic Mass: 2.8
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	152.0
[M+Na]+	302.973958	164.9
[M-H]-	278.977464	158.4
[M+NH4]+	298.018563	170.5
[M+K]+	318.947898	153.4
[M+H-H2O]+	262.982000	151.0
[M+HCOO]-	324.982941	171.4
[M+CH3COO]-	338.998591	193.0
[M+Na-2H]-	300.959406	156.5
[M]+	279.98419142	171.3
[M]-	279.98528858	171.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe