CID 5464105

Nitecapone

Structural Information

Molecular Formula

C₁₂H₁₁NO₆

SMILES

CC(=O)C(=CC1=CC(=C(C(=C1)O)O)[N+](=O)[O-])C(=O)C

InChI

InChI=1S/C12H11NO6/c1-6(14)9(7(2)15)3-8-4-10(13(18)19)12(17)11(16)5-8/h3-5,16-17H,1-2H3

InChIKey

UPMRZALMHVUCIN-UHFFFAOYSA-N

Compound name

3-[(3,4-dihydroxy-5-nitrophenyl)methylidene]pentane-2,4-dione

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 71
References: 1611
Patents: 265.05862 Da
Monoisotopic Mass: 1.2
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]+	266.06590	153.2
[M+Na]+	288.04784	159.7
[M-H]-	264.05134	154.7
[M+NH4]+	283.09244	167.5
[M+K]+	304.02178	153.6
[M+H-H2O]+	248.05588	152.2
[M+HCOO]-	310.05682	173.4
[M+CH3COO]-	324.07247	186.9
[M+Na-2H]-	286.03329	154.9
[M]+	265.05807	152.0
[M]-	265.05917	152.0

Literature stripe

literature stripe

Patent stripe

patents stripe