CID 2206

Antipyrine

Structural Information

Molecular Formula

C₁₁H₁₂N₂O

SMILES

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

InChI

InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3

InChIKey

VEQOALNAAJBPNY-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 5090
References: 94292
Patents: 188.09496 Da
Monoisotopic Mass: 0.4
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]+	189.102236	138.2
[M+Na]+	211.084178	149.2
[M-H]-	187.087684	143.4
[M+NH4]+	206.128783	157.6
[M+K]+	227.058118	145.9
[M+H-H2O]+	171.092220	130.7
[M+HCOO]-	233.093161	162.2
[M+CH3COO]-	247.108811	182.9
[M+Na-2H]-	209.069626	143.2
[M]+	188.09441142	140.0
[M]-	188.09550858	140.0

Literature stripe

literature stripe

Patent stripe

patents stripe