CID 17065405

4-bromo-3-nitro-1-phenyl-1h-pyrazole

Structural Information

Molecular Formula

C₉H₆BrN₃O₂

SMILES

C1=CC=C(C=C1)N2C=C(C(=N2)[N+](=O)[O-])Br

InChI

InChI=1S/C9H6BrN3O2/c10-8-6-12(11-9(8)13(14)15)7-4-2-1-3-5-7/h1-6H

InChIKey

HOYHEERQMXDKSO-UHFFFAOYSA-N

Compound name

4-bromo-3-nitro-1-phenylpyrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 266.96432 Da
Monoisotopic Mass: 2.7
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]+	267.971596	148.6
[M+Na]+	289.953538	160.4
[M-H]-	265.957044	156.2
[M+NH4]+	284.998143	167.2
[M+K]+	305.927478	145.9
[M+H-H2O]+	249.961580	151.2
[M+HCOO]-	311.962521	171.4
[M+CH3COO]-	325.978171	186.3
[M+Na-2H]-	287.938986	157.6
[M]+	266.96377142	166.5
[M]-	266.96486858	166.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe