CID 5481204

Schembl8496270

Structural Information

Molecular Formula
C12H9N7O4
SMILES
C1C(CC2=C3C(=CC(=C21)[N+](=O)[O-])NC(=O)C(=O)N3)C4=NNN=N4
InChI
InChI=1S/C12H9N7O4/c20-11-12(21)14-9-6-2-4(10-15-17-18-16-10)1-5(6)8(19(22)23)3-7(9)13-11/h3-4H,1-2H2,(H,13,20)(H,14,21)(H,15,16,17,18)
InChIKey
RGJVHEFTAFJDPN-UHFFFAOYSA-N
Compound name
6-nitro-8-(2H-tetrazol-5-yl)-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxaline-2,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

315.0716 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.07888 165.3
[M+Na]+ 338.06082 175.6
[M-H]- 314.06432 165.3
[M+NH4]+ 333.10542 174.3
[M+K]+ 354.03476 164.6
[M+H-H2O]+ 298.06886 160.6
[M+HCOO]- 360.06980 180.3
[M+CH3COO]- 374.08545 192.1
[M+Na-2H]- 336.04627 172.7
[M]+ 315.07105 162.1
[M]- 315.07215 162.1
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