CID 673686

84547-84-2

Structural Information

Molecular Formula

C₅H₅BrN₂O₂

SMILES

CN1C(=C(C=N1)Br)C(=O)O

InChI

InChI=1S/C5H5BrN2O2/c1-8-4(5(9)10)3(6)2-7-8/h2H,1H3,(H,9,10)

InChIKey

YXIJCAVZGBGUKM-UHFFFAOYSA-N

Compound name

4-bromo-1-methylpyrazole-5-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 9
References: 230
Patents: 203.95345 Da
Monoisotopic Mass: 0.8
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]+	204.960726	131.4
[M+Na]+	226.942668	144.9
[M-H]-	202.946174	134.8
[M+NH4]+	221.987273	152.9
[M+K]+	242.916608	134.8
[M+H-H2O]+	186.950710	131.3
[M+HCOO]-	248.951651	151.2
[M+CH3COO]-	262.967301	179.2
[M+Na-2H]-	224.928116	137.4
[M]+	203.95290142	150.5
[M]-	203.95399858	150.5

Literature stripe

literature stripe

Patent stripe

patents stripe