CID 6009

Aminopyrine

Structural Information

Molecular Formula

C₁₃H₁₇N₃O

SMILES

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

InChI

InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3

InChIKey

RMMXTBMQSGEXHJ-UHFFFAOYSA-N

Compound name

4-(dimethylamino)-1,5-dimethyl-2-phenylpyrazol-3-one

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 4363
References: 12661
Patents: 231.13716 Da
Monoisotopic Mass: 1.0
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]+	232.14444	152.5
[M+Na]+	254.12638	166.1
[M+NH4]+	249.17098	160.2
[M+K]+	270.10032	161.6
[M-H]-	230.12988	156.0
[M+Na-2H]-	252.11183	160.1
[M]+	231.13661	155.4
[M]-	231.13771	155.4

Literature stripe

literature stripe

Patent stripe

patents stripe