CID 68367845

3,5-dibromo-1h-pyrazole-4-carboxylic acid

Structural Information

Molecular Formula

C₄H₂Br₂N₂O₂

SMILES

C1(=C(NN=C1Br)Br)C(=O)O

InChI

InChI=1S/C4H2Br2N2O2/c5-2-1(4(9)10)3(6)8-7-2/h(H,7,8)(H,9,10)

InChIKey

HMYZODJJJKIHDK-UHFFFAOYSA-N

Compound name

3,5-dibromo-1H-pyrazole-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 267.8483 Da
Monoisotopic Mass: 1.8
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]+	268.85558	131.0
[M+Na]+	290.83752	143.2
[M-H]-	266.84102	134.4
[M+NH4]+	285.88212	149.6
[M+K]+	306.81146	127.7
[M+H-H2O]+	250.84556	138.9
[M+HCOO]-	312.84650	145.1
[M+CH3COO]-	326.86215	193.5
[M+Na-2H]-	288.82297	137.2
[M]+	267.84775	163.6
[M]-	267.84885	163.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe