CID 91894

1-((3-hydroxypropyl)amino)-4-(methylamino)anthraquinone

Structural Information

Molecular Formula
C18H18N2O3
SMILES
CNC1=C2C(=C(C=C1)NCCCO)C(=O)C3=CC=CC=C3C2=O
InChI
InChI=1S/C18H18N2O3/c1-19-13-7-8-14(20-9-4-10-21)16-15(13)17(22)11-5-2-3-6-12(11)18(16)23/h2-3,5-8,19-21H,4,9-10H2,1H3
InChIKey
AWFZMEBVAIDNSS-UHFFFAOYSA-N
Compound name
1-(3-hydroxypropylamino)-4-(methylamino)anthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

310.13174 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.139016 168.8
[M+Na]+ 333.120958 176.6
[M-H]- 309.124464 172.9
[M+NH4]+ 328.165563 184.7
[M+K]+ 349.094898 171.4
[M+H-H2O]+ 293.129000 161.3
[M+HCOO]- 355.129941 189.8
[M+CH3COO]- 369.145591 212.4
[M+Na-2H]- 331.106406 174.7
[M]+ 310.13119142 169.5
[M]- 310.13228858 169.5
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

patents stripe