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

1
Patents

310.13174 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.13902 168.8
[M+Na]+ 333.12096 176.6
[M-H]- 309.12446 172.9
[M+NH4]+ 328.16556 184.7
[M+K]+ 349.09490 171.4
[M+H-H2O]+ 293.12900 161.3
[M+HCOO]- 355.12994 189.8
[M+CH3COO]- 369.14559 212.4
[M+Na-2H]- 331.10641 174.7
[M]+ 310.13119 169.5
[M]- 310.13229 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