CID 6096812

Chembl177622

Structural Information

Molecular Formula
C18H10F3N3O4
SMILES
C1=CC(=CC(=C1)C(F)(F)F)CN2C(=O)C3=C(C2=O)C(=O)C4=C(C3=O)NC=CN4
InChI
InChI=1S/C18H10F3N3O4/c19-18(20,21)9-3-1-2-8(6-9)7-24-16(27)10-11(17(24)28)15(26)13-12(14(10)25)22-4-5-23-13/h1-6,22-23H,7H2
InChIKey
ISEMNSNPLWRIDI-UHFFFAOYSA-N
Compound name
7-[[3-(trifluoromethyl)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

4
Patents

389.06235 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.06963 187.9
[M+Na]+ 412.05157 202.5
[M-H]- 388.05507 188.6
[M+NH4]+ 407.09617 198.3
[M+K]+ 428.02551 193.6
[M+H-H2O]+ 372.05961 176.9
[M+HCOO]- 434.06055 201.6
[M+CH3COO]- 448.07620 197.6
[M+Na-2H]- 410.03702 191.0
[M]+ 389.06180 187.9
[M]- 389.06290 187.9
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