CID 389865

Nsc686494

Structural Information

Molecular Formula
C12H6N6O
SMILES
C1=CC2=NN3C4=C(C5=NON=C5C=C4)[N-][N+]3=C2C=C1
InChI
InChI=1S/C12H6N6O/c1-2-4-9-7(3-1)13-18-10-6-5-8-11(16-19-15-8)12(10)14-17(9)18/h1-6H
InChIKey
DUWUAHHRSKRTIB-UHFFFAOYSA-N
Compound name
15-oxa-2,3,14,16-tetraza-10-azonia-11-azanidapentacyclo[10.7.0.02,10.04,9.013,17]nonadeca-1(12),3,5,7,9,13,16,18-octaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

250.0603 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.06758 148.9
[M+Na]+ 273.04952 163.7
[M-H]- 249.05302 151.3
[M+NH4]+ 268.09412 165.1
[M+K]+ 289.02346 154.4
[M+H-H2O]+ 233.05756 144.6
[M+HCOO]- 295.05850 168.1
[M+CH3COO]- 309.07415 161.8
[M+Na-2H]- 271.03497 159.3
[M]+ 250.05975 153.2
[M]- 250.06085 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.