CID 20549

1,4-bis[(2-hydroxyethyl)amino]anthraquinone

Structural Information

Molecular Formula
C18H18N2O4
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(C=CC(=C3C2=O)NCCO)NCCO
InChI
InChI=1S/C18H18N2O4/c21-9-7-19-13-5-6-14(20-8-10-22)16-15(13)17(23)11-3-1-2-4-12(11)18(16)24/h1-6,19-22H,7-10H2
InChIKey
PAZPNGYXNBABCM-UHFFFAOYSA-N
Compound name
1,4-bis(2-hydroxyethylamino)anthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

902
Patents

326.12665 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.13393 171.1
[M+Na]+ 349.11587 178.2
[M-H]- 325.11937 173.8
[M+NH4]+ 344.16047 185.5
[M+K]+ 365.08981 173.0
[M+H-H2O]+ 309.12391 163.7
[M+HCOO]- 371.12485 190.7
[M+CH3COO]- 385.14050 212.6
[M+Na-2H]- 347.10132 176.9
[M]+ 326.12610 171.5
[M]- 326.12720 171.5
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