CID 98889

4-hydroxyantipyrine

Structural Information

Molecular Formula

C₁₁H₁₂N₂O₂

SMILES

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

InChI

InChI=1S/C11H12N2O2/c1-8-10(14)11(15)13(12(8)2)9-6-4-3-5-7-9/h3-7,14H,1-2H3

InChIKey

SKVPTPMWXJSBTF-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 73
References: 3006
Patents: 204.08987 Da
Monoisotopic Mass: 0.5
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]+	205.09715	141.9
[M+Na]+	227.07909	153.3
[M-H]-	203.08259	146.1
[M+NH4]+	222.12369	160.2
[M+K]+	243.05303	149.6
[M+H-H2O]+	187.08713	134.8
[M+HCOO]-	249.08807	164.6
[M+CH3COO]-	263.10372	183.6
[M+Na-2H]-	225.06454	145.7
[M]+	204.08932	143.7
[M]-	204.09042	143.7

Literature stripe

literature stripe

Patent stripe

patents stripe