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

8
Annotation Hits: 4364
References: 13882
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	151.2
[M+Na]+	254.12638	161.5
[M-H]-	230.12988	157.9
[M+NH4]+	249.17098	169.5
[M+K]+	270.10032	158.9
[M+H-H2O]+	214.13442	143.0
[M+HCOO]-	276.13536	176.1
[M+CH3COO]-	290.15101	198.4
[M+Na-2H]-	252.11183	154.2
[M]+	231.13661	154.7
[M]-	231.13771	154.7

Literature stripe

literature stripe

Patent stripe

patents stripe