CID 6096790

Chembl175404

Structural Information

Molecular Formula
C21H13N3O4
SMILES
C1=CC=C2C(=C1)C=CC=C2CN3C(=O)C4=C(C3=O)C(=O)C5=C(C4=O)NC=CN5
InChI
InChI=1S/C21H13N3O4/c25-18-14-15(19(26)17-16(18)22-8-9-23-17)21(28)24(20(14)27)10-12-6-3-5-11-4-1-2-7-13(11)12/h1-9,22-23H,10H2
InChIKey
ACLZHUZTYYEKRF-UHFFFAOYSA-N
Compound name
7-(naphthalen-1-ylmethyl)-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

371.0906 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.09788 186.6
[M+Na]+ 394.07982 201.3
[M-H]- 370.08332 192.1
[M+NH4]+ 389.12442 198.4
[M+K]+ 410.05376 192.1
[M+H-H2O]+ 354.08786 176.8
[M+HCOO]- 416.08880 204.9
[M+CH3COO]- 430.10445 197.5
[M+Na-2H]- 392.06527 192.5
[M]+ 371.09005 191.1
[M]- 371.09115 191.1
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