CID 6096823

Chembl177380

Structural Information

Molecular Formula
C17H10BrN3O4
SMILES
C1=CC=C(C(=C1)CN2C(=O)C3=C(C2=O)C(=O)C4=C(C3=O)NC=CN4)Br
InChI
InChI=1S/C17H10BrN3O4/c18-9-4-2-1-3-8(9)7-21-16(24)10-11(17(21)25)15(23)13-12(14(10)22)19-5-6-20-13/h1-6,19-20H,7H2
InChIKey
ONSSAIUHIQDKOS-UHFFFAOYSA-N
Compound name
7-[(2-bromophenyl)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

398.98547 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.99275 179.8
[M+Na]+ 421.97469 195.9
[M-H]- 397.97819 186.6
[M+NH4]+ 417.01929 193.8
[M+K]+ 437.94863 181.6
[M+H-H2O]+ 381.98273 178.1
[M+HCOO]- 443.98367 196.6
[M+CH3COO]- 457.99932 192.7
[M+Na-2H]- 419.96014 185.1
[M]+ 398.98492 201.3
[M]- 398.98602 201.3
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