CID 76264

2ff7zyk46u

Structural Information

Molecular Formula

C₂₁H₁₅NO₂

SMILES

CC1=CC=C(C=C1)NC2=CC=CC3=C2C(=O)C4=CC=CC=C4C3=O

InChI

InChI=1S/C21H15NO2/c1-13-9-11-14(12-10-13)22-18-8-4-7-17-19(18)21(24)16-6-3-2-5-15(16)20(17)23/h2-12,22H,1H3

InChIKey

LMJVMVCQHQVJDB-UHFFFAOYSA-N

Compound name

1-(4-methylanilino)anthracene-9,10-dione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 138
Patents: 313.1103 Da
Monoisotopic Mass: 5.8
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]+	314.117576	171.5
[M+Na]+	336.099518	180.7
[M-H]-	312.103024	180.3
[M+NH4]+	331.144123	187.8
[M+K]+	352.073458	174.3
[M+H-H2O]+	296.107560	162.5
[M+HCOO]-	358.108501	193.0
[M+CH3COO]-	372.124151	183.3
[M+Na-2H]-	334.084966	177.8
[M]+	313.10975142	171.5
[M]-	313.11084858	171.5

Literature stripe

literature stripe

Patent stripe

patents stripe