CID 6096818

Chembl368301

Structural Information

Molecular Formula
C17H9ClFN3O4
SMILES
C1=CC(=C(C=C1CN2C(=O)C3=C(C2=O)C(=O)C4=C(C3=O)NC=CN4)Cl)F
InChI
InChI=1S/C17H9ClFN3O4/c18-8-5-7(1-2-9(8)19)6-22-16(25)10-11(17(22)26)15(24)13-12(14(10)23)20-3-4-21-13/h1-5,20-21H,6H2
InChIKey
OIWYXNCCAWASTI-UHFFFAOYSA-N
Compound name
7-[(3-chloro-4-fluorophenyl)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

2
Patents

373.02655 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.03383 181.1
[M+Na]+ 396.01577 197.3
[M-H]- 372.01927 184.4
[M+NH4]+ 391.06037 193.3
[M+K]+ 411.98971 187.8
[M+H-H2O]+ 356.02381 172.1
[M+HCOO]- 418.02475 194.4
[M+CH3COO]- 432.04040 192.3
[M+Na-2H]- 394.00122 183.8
[M]+ 373.02600 186.1
[M]- 373.02710 186.1
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