CID 10802699

13556-29-1

Structural Information

Molecular Formula
C17H16N2O2
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)NCCCN
InChI
InChI=1S/C17H16N2O2/c18-9-4-10-19-14-8-3-7-13-15(14)17(21)12-6-2-1-5-11(12)16(13)20/h1-3,5-8,19H,4,9-10,18H2
InChIKey
MLVKRZHLEQPZTP-UHFFFAOYSA-N
Compound name
1-(3-aminopropylamino)anthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

826
Patents

280.1212 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.128476 161.5
[M+Na]+ 303.110418 169.6
[M-H]- 279.113924 166.4
[M+NH4]+ 298.155023 179.0
[M+K]+ 319.084358 164.2
[M+H-H2O]+ 263.118460 154.0
[M+HCOO]- 325.119401 183.7
[M+CH3COO]- 339.135051 207.6
[M+Na-2H]- 301.095866 168.0
[M]+ 280.12065142 160.9
[M]- 280.12174858 160.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe