CID 6096811

Chembl177705

Structural Information

Molecular Formula
C18H10F3N3O5
SMILES
C1=CC(=CC=C1CN2C(=O)C3=C(C2=O)C(=O)C4=C(C3=O)NC=CN4)OC(F)(F)F
InChI
InChI=1S/C18H10F3N3O5/c19-18(20,21)29-9-3-1-8(2-4-9)7-24-16(27)10-11(17(24)28)15(26)13-12(14(10)25)22-5-6-23-13/h1-6,22-23H,7H2
InChIKey
BWUBRJUNRNTIBT-UHFFFAOYSA-N
Compound name
7-[[4-(trifluoromethoxy)phenyl]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

405.05725 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.06453 190.3
[M+Na]+ 428.04647 204.4
[M-H]- 404.04997 190.9
[M+NH4]+ 423.09107 199.8
[M+K]+ 444.02041 196.4
[M+H-H2O]+ 388.05451 179.1
[M+HCOO]- 450.05545 204.1
[M+CH3COO]- 464.07110 217.1
[M+Na-2H]- 426.03192 193.7
[M]+ 405.05670 191.6
[M]- 405.05780 191.6
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