CID 3778

Isopropyl phenazone

Structural Information

Molecular Formula

C₁₄H₁₈N₂O

SMILES

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

InChI

InChI=1S/C14H18N2O/c1-10(2)13-11(3)15(4)16(14(13)17)12-8-6-5-7-9-12/h5-10H,1-4H3

InChIKey

PXWLVJLKJGVOKE-UHFFFAOYSA-N

Compound name

1,5-dimethyl-2-phenyl-4-propan-2-ylpyrazol-3-one

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 183
References: 6230
Patents: 230.1419 Da
Monoisotopic Mass: 1.7
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]+	231.14918	153.3
[M+Na]+	253.13112	167.5
[M+NH4]+	248.17572	161.0
[M+K]+	269.10506	162.6
[M-H]-	229.13462	156.1
[M+Na-2H]-	251.11657	160.3
[M]+	230.14135	156.1
[M]-	230.14245	156.1

Literature stripe

literature stripe

Patent stripe

patents stripe