CID 95032

4-bromoantipyrine

Structural Information

Molecular Formula

C₁₁H₁₁BrN₂O

SMILES

CC1=C(C(=O)N(N1C)C2=CC=CC=C2)Br

InChI

InChI=1S/C11H11BrN2O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,1-2H3

InChIKey

QYWWSDVPNCBSIA-UHFFFAOYSA-N

Compound name

4-bromo-1,5-dimethyl-2-phenylpyrazol-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 14
Patents: 266.0055 Da
Monoisotopic Mass: 1.5
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]+	267.01278	148.0
[M+Na]+	288.99472	162.7
[M-H]-	264.99822	156.0
[M+NH4]+	284.03932	168.3
[M+K]+	304.96866	151.1
[M+H-H2O]+	249.00276	147.2
[M+HCOO]-	311.00370	169.6
[M+CH3COO]-	325.01935	193.8
[M+Na-2H]-	286.98017	153.4
[M]+	266.00495	168.8
[M]-	266.00605	168.8

Literature stripe

literature stripe

Patent stripe

patents stripe