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

1
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.