CID 3070902

Brn 4261841

Structural Information

Molecular Formula

C₁₈H₁₈N₂O₂

SMILES

C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)NCCCCN

InChI

InChI=1S/C18H18N2O2/c19-10-3-4-11-20-15-9-5-8-14-16(15)18(22)13-7-2-1-6-12(13)17(14)21/h1-2,5-9,20H,3-4,10-11,19H2

InChIKey

IPTXXHDVZIXYPK-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4
Patents: 294.13684 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]+	295.14412	166.1
[M+Na]+	317.12606	173.7
[M-H]-	293.12956	170.8
[M+NH4]+	312.17066	183.0
[M+K]+	333.10000	168.1
[M+H-H2O]+	277.13410	158.4
[M+HCOO]-	339.13504	187.9
[M+CH3COO]-	353.15069	210.6
[M+Na-2H]-	315.11151	172.0
[M]+	294.13629	165.8
[M]-	294.13739	165.8

Literature stripe

literature stripe

Patent stripe

patents stripe