CID 6096820

Chembl369841

Structural Information

Molecular Formula
C17H10ClN3O4
SMILES
C1=CC(=CC=C1CN2C(=O)C3=C(C2=O)C(=O)C4=C(C3=O)NC=CN4)Cl
InChI
InChI=1S/C17H10ClN3O4/c18-9-3-1-8(2-4-9)7-21-16(24)10-11(17(21)25)15(23)13-12(14(10)22)19-5-6-20-13/h1-6,19-20H,7H2
InChIKey
ARBKXOSNZRCYMI-UHFFFAOYSA-N
Compound name
7-[(4-chlorophenyl)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

355.03598 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.04326 178.1
[M+Na]+ 378.02520 193.4
[M-H]- 354.02870 182.4
[M+NH4]+ 373.06980 190.9
[M+K]+ 393.99914 184.4
[M+H-H2O]+ 338.03324 169.8
[M+HCOO]- 400.03418 192.5
[M+CH3COO]- 414.04983 189.6
[M+Na-2H]- 376.01065 182.1
[M]+ 355.03543 183.6
[M]- 355.03653 183.6
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