CID 6096825

Schembl6101736

Structural Information

Molecular Formula
C21H13N3O4S
SMILES
C1=CC(=CC(=C1)C2=CC=CS2)CN3C(=O)C4=C(C3=O)C(=O)C5=C(C4=O)NC=CN5
InChI
InChI=1S/C21H13N3O4S/c25-18-14-15(19(26)17-16(18)22-6-7-23-17)21(28)24(20(14)27)10-11-3-1-4-12(9-11)13-5-2-8-29-13/h1-9,22-23H,10H2
InChIKey
ITBVHVKTKBCCJI-UHFFFAOYSA-N
Compound name
7-[(3-thiophen-2-ylphenyl)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

403.06268 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.06996 194.0
[M+Na]+ 426.05190 209.3
[M-H]- 402.05540 202.8
[M+NH4]+ 421.09650 206.4
[M+K]+ 442.02584 200.4
[M+H-H2O]+ 386.05994 186.9
[M+HCOO]- 448.06088 210.9
[M+CH3COO]- 462.07653 205.4
[M+Na-2H]- 424.03735 194.4
[M]+ 403.06213 201.2
[M]- 403.06323 201.2
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