CID 362362

Nsc626108

Structural Information

Molecular Formula

C₁₅H₁₁NO₂

SMILES

CC1=CC=C(C=C1)C2=[N+](C3=CC=CC=C3C2=O)[O-]

InChI

InChI=1S/C15H11NO2/c1-10-6-8-11(9-7-10)14-15(17)12-4-2-3-5-13(12)16(14)18/h2-9H,1H3

InChIKey

JNFIGKJFZMHBHN-UHFFFAOYSA-N

Compound name

2-(4-methylphenyl)-1-oxidoindol-1-ium-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 237.07898 Da
Monoisotopic Mass: 2.4
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]+	238.08626	152.7
[M+Na]+	260.06820	162.9
[M-H]-	236.07170	158.9
[M+NH4]+	255.11280	171.2
[M+K]+	276.04214	153.3
[M+H-H2O]+	220.07624	150.3
[M+HCOO]-	282.07718	175.5
[M+CH3COO]-	296.09283	183.2
[M+Na-2H]-	258.05365	159.2
[M]+	237.07843	152.0
[M]-	237.07953	152.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.