CID 5296617

Nsc687664

Structural Information

Molecular Formula

C₁₆H₁₁NO₃

SMILES

C\1C2=CC=CC=C2C(=O)/C1=C/C3=CC(=CC=C3)[N+](=O)[O-]

InChI

InChI=1S/C16H11NO3/c18-16-13(10-12-5-1-2-7-15(12)16)8-11-4-3-6-14(9-11)17(19)20/h1-9H,10H2/b13-8+

InChIKey

YBBSELSAFWNGFE-MDWZMJQESA-N

Compound name

(2E)-2-[(3-nitrophenyl)methylidene]-3H-inden-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 1
Patents: 265.07388 Da
Monoisotopic Mass: 3.6
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]+	266.08116	159.3
[M+Na]+	288.06310	166.7
[M-H]-	264.06660	167.2
[M+NH4]+	283.10770	177.5
[M+K]+	304.03704	157.8
[M+H-H2O]+	248.07114	156.9
[M+HCOO]-	310.07208	183.6
[M+CH3COO]-	324.08773	190.3
[M+Na-2H]-	286.04855	164.8
[M]+	265.07333	157.0
[M]-	265.07443	157.0

Literature stripe

literature stripe

Patent stripe

patents stripe