CID 50259

Piroctone

Structural Information

Molecular Formula

C₁₄H₂₃NO₂

SMILES

CC1=CC(=O)N(C(=C1)CC(C)CC(C)(C)C)O

InChI

InChI=1S/C14H23NO2/c1-10-6-12(15(17)13(16)8-10)7-11(2)9-14(3,4)5/h6,8,11,17H,7,9H2,1-5H3

InChIKey

OIQJEQLSYJSNDS-UHFFFAOYSA-N

Compound name

1-hydroxy-4-methyl-6-(2,4,4-trimethylpentyl)pyridin-2-one

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 42
References: 28336
Patents: 237.17288 Da
Monoisotopic Mass: 3.1
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]+	238.18016	155.8
[M+Na]+	260.16210	164.0
[M-H]-	236.16560	157.3
[M+NH4]+	255.20670	172.6
[M+K]+	276.13604	161.4
[M+H-H2O]+	220.17014	150.0
[M+HCOO]-	282.17108	174.0
[M+CH3COO]-	296.18673	193.7
[M+Na-2H]-	258.14755	158.4
[M]+	237.17233	158.4
[M]-	237.17343	158.4

Literature stripe

literature stripe

Patent stripe

patents stripe