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

7
Patents

294.13684 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.