CID 121809

Einecs 249-550-5

Structural Information

Molecular Formula
C20H20Cl2N2O4
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(C=CC(=C3C2=O)NCC(CCl)O)NCC(CCl)O
InChI
InChI=1S/C20H20Cl2N2O4/c21-7-11(25)9-23-15-5-6-16(24-10-12(26)8-22)18-17(15)19(27)13-3-1-2-4-14(13)20(18)28/h1-6,11-12,23-26H,7-10H2
InChIKey
SYZOCKFTUCTLFQ-UHFFFAOYSA-N
Compound name
1,4-bis[(3-chloro-2-hydroxypropyl)amino]anthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

49
Patents

422.08002 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.087296 191.5
[M+Na]+ 445.069238 198.5
[M-H]- 421.072744 193.3
[M+NH4]+ 440.113843 203.5
[M+K]+ 461.043178 191.7
[M+H-H2O]+ 405.077280 186.5
[M+HCOO]- 467.078221 199.4
[M+CH3COO]- 481.093871 227.7
[M+Na-2H]- 443.054686 193.1
[M]+ 422.07947142 195.6
[M]- 422.08056858 195.6
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