CID 362363

Nsc626109

Structural Information

Molecular Formula

C₁₄H₈ClNO₂

SMILES

C1=CC=C2C(=C1)C(=O)C(=[N+]2[O-])C3=CC=C(C=C3)Cl

InChI

InChI=1S/C14H8ClNO2/c15-10-7-5-9(6-8-10)13-14(17)11-3-1-2-4-12(11)16(13)18/h1-8H

InChIKey

XOMOLSDIXFIBAL-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 257.02435 Da
Monoisotopic Mass: 2.7
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]+	258.03163	156.6
[M+Na]+	280.01357	167.6
[M-H]-	256.01707	162.2
[M+NH4]+	275.05817	174.9
[M+K]+	295.98751	156.7
[M+H-H2O]+	240.02161	154.7
[M+HCOO]-	302.02255	174.9
[M+CH3COO]-	316.03820	184.0
[M+Na-2H]-	277.99902	162.7
[M]+	257.02380	157.6
[M]-	257.02490	157.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.