CID 6096817

Chembl362252

Structural Information

Molecular Formula
C17H9F2N3O4
SMILES
C1=CNC2=C(N1)C(=O)C3=C(C2=O)C(=O)N(C3=O)CC4=CC(=CC(=C4)F)F
InChI
InChI=1S/C17H9F2N3O4/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
PJWUXOXXTRCJDM-UHFFFAOYSA-N
Compound name
7-[(3,5-difluorophenyl)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

3
Patents

357.05612 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.06340 178.6
[M+Na]+ 380.04534 194.2
[M-H]- 356.04884 180.8
[M+NH4]+ 375.08994 190.6
[M+K]+ 396.01928 185.3
[M+H-H2O]+ 340.05338 168.3
[M+HCOO]- 402.05432 195.5
[M+CH3COO]- 416.06997 189.7
[M+Na-2H]- 378.03079 181.1
[M]+ 357.05557 180.5
[M]- 357.05667 180.5
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