CID 6096813

Chembl177690

Structural Information

Molecular Formula
C17H10FN3O4
SMILES
C1=CC(=CC(=C1)F)CN2C(=O)C3=C(C2=O)C(=O)C4=C(C3=O)NC=CN4
InChI
InChI=1S/C17H10FN3O4/c18-9-3-1-2-8(6-9)7-21-16(24)10-11(17(21)25)15(23)13-12(14(10)22)19-4-5-20-13/h1-6,19-20H,7H2
InChIKey
XVCVLLFJQWYUEW-UHFFFAOYSA-N
Compound name
7-[(3-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

339.06552 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.07280 175.1
[M+Na]+ 362.05474 189.8
[M-H]- 338.05824 178.3
[M+NH4]+ 357.09934 187.6
[M+K]+ 378.02868 181.4
[M+H-H2O]+ 322.06278 165.5
[M+HCOO]- 384.06372 193.1
[M+CH3COO]- 398.07937 186.4
[M+Na-2H]- 360.04019 178.9
[M]+ 339.06497 177.5
[M]- 339.06607 177.5
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