CID 6096822

Chembl360752

Structural Information

Molecular Formula
C17H9Cl2N3O4
SMILES
C1=CNC2=C(N1)C(=O)C3=C(C2=O)C(=O)N(C3=O)CC4=CC(=CC(=C4)Cl)Cl
InChI
InChI=1S/C17H9Cl2N3O4/c18-8-3-7(4-9(19)5-8)6-22-16(25)10-11(17(22)26)15(24)13-12(14(10)23)20-1-2-21-13/h1-5,20-21H,6H2
InChIKey
DOLVTFZVUHHWPZ-UHFFFAOYSA-N
Compound name
7-[(3,5-dichlorophenyl)methyl]-1,4-dihydropyrrolo[3,4-g]quinoxaline-5,6,8,9-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

388.997 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.00428 183.5
[M+Na]+ 411.98622 199.7
[M-H]- 387.98972 187.2
[M+NH4]+ 407.03082 195.6
[M+K]+ 427.96016 190.3
[M+H-H2O]+ 371.99426 175.8
[M+HCOO]- 433.99520 192.7
[M+CH3COO]- 448.01085 194.4
[M+Na-2H]- 409.97167 186.0
[M]+ 388.99645 190.6
[M]- 388.99755 190.6
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