CID 165651120

1831072-42-4

Structural Information

Molecular Formula

C₄H₂BrClN₂O

SMILES

C1=C(C=NN1C(=O)Cl)Br

InChI

InChI=1S/C4H2BrClN2O/c5-3-1-7-8(2-3)4(6)9/h1-2H

InChIKey

OVFUTXCXTRNIMD-UHFFFAOYSA-N

Compound name

4-bromopyrazole-1-carbonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 207.9039 Da
Monoisotopic Mass: 1.9
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]+	208.91118	128.8
[M+Na]+	230.89312	143.5
[M-H]-	206.89662	133.2
[M+NH4]+	225.93772	151.5
[M+K]+	246.86706	132.2
[M+H-H2O]+	190.90116	129.1
[M+HCOO]-	252.90210	145.8
[M+CH3COO]-	266.91775	178.9
[M+Na-2H]-	228.87857	136.2
[M]+	207.90335	149.2
[M]-	207.90445	149.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.