CID 272567

4-(4-toluidino)-1,2-naphthalenedione

Structural Information

Molecular Formula

C₁₇H₁₃NO₂

SMILES

CC1=CC=C(C=C1)NC2=CC(=O)C(=O)C3=CC=CC=C32

InChI

InChI=1S/C17H13NO2/c1-11-6-8-12(9-7-11)18-15-10-16(19)17(20)14-5-3-2-4-13(14)15/h2-10,18H,1H3

InChIKey

ICGLGYCHUQDWMB-UHFFFAOYSA-N

Compound name

4-(4-methylanilino)naphthalene-1,2-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 4
Patents: 263.09464 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]+	264.10192	157.5
[M+Na]+	286.08386	166.5
[M-H]-	262.08736	165.6
[M+NH4]+	281.12846	175.0
[M+K]+	302.05780	161.4
[M+H-H2O]+	246.09190	149.6
[M+HCOO]-	308.09284	181.0
[M+CH3COO]-	322.10849	201.2
[M+Na-2H]-	284.06931	163.7
[M]+	263.09409	157.2
[M]-	263.09519	157.2

Literature stripe

literature stripe

Patent stripe

patents stripe