CID 6096804

Chembl177311

Structural Information

Molecular Formula
C18H13N3O5
SMILES
COC1=CC=CC=C1CN2C(=O)C3=C(C2=O)C(=O)C4=C(C3=O)NC=CN4
InChI
InChI=1S/C18H13N3O5/c1-26-10-5-3-2-4-9(10)8-21-17(24)11-12(18(21)25)16(23)14-13(15(11)22)19-6-7-20-14/h2-7,19-20H,8H2,1H3
InChIKey
MIQNXGMQXROGMS-UHFFFAOYSA-N
Compound name
7-[(2-methoxyphenyl)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

351.0855 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.09278 179.3
[M+Na]+ 374.07472 193.0
[M-H]- 350.07822 183.7
[M+NH4]+ 369.11932 191.1
[M+K]+ 390.04866 185.8
[M+H-H2O]+ 334.08276 170.3
[M+HCOO]- 396.08370 198.0
[M+CH3COO]- 410.09935 190.5
[M+Na-2H]- 372.06017 183.3
[M]+ 351.08495 184.2
[M]- 351.08605 184.2
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