CID 11196660

114853-42-8

Structural Information

Molecular Formula
C12H9N4O2
SMILES
C1C[N+]2=C3N1C(=O)NC(=O)C3=NC4=CC=CC=C42
InChI
InChI=1S/C12H8N4O2/c17-10-9-11-15(5-6-16(11)12(18)14-10)8-4-2-1-3-7(8)13-9/h1-4H,5-6H2/p+1
InChIKey
QORCKORTSVZHAK-UHFFFAOYSA-O
Compound name
8,11,13-triaza-1-azoniatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8-pentaene-10,12-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

241.07256 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.07984 151.4
[M+Na]+ 264.06178 164.5
[M-H]- 240.06528 152.3
[M+NH4]+ 259.10638 168.0
[M+K]+ 280.03572 152.9
[M+H-H2O]+ 224.06982 145.3
[M+HCOO]- 286.07076 168.5
[M+CH3COO]- 300.08641 163.5
[M+Na-2H]- 262.04723 163.5
[M]+ 241.07201 153.2
[M]- 241.07311 153.2
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