CID 363946

Nsc629480

Structural Information

Molecular Formula
C13H12N4O
SMILES
C1CC2C(=NN3C4=CC=CC=C4N=C3NC2=O)C1
InChI
InChI=1S/C13H12N4O/c18-12-8-4-3-6-9(8)16-17-11-7-2-1-5-10(11)14-13(17)15-12/h1-2,5,7-8H,3-4,6H2,(H,14,15,18)
InChIKey
JNGXXUZKGRHYRO-UHFFFAOYSA-N
Compound name
1,2,9,11-tetrazatetracyclo[8.7.0.03,7.012,17]heptadeca-2,10,12,14,16-pentaen-8-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

240.1011 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.10838 153.3
[M+Na]+ 263.09032 164.1
[M-H]- 239.09382 156.0
[M+NH4]+ 258.13492 170.9
[M+K]+ 279.06426 160.7
[M+H-H2O]+ 223.09836 144.7
[M+HCOO]- 285.09930 169.6
[M+CH3COO]- 299.11495 164.8
[M+Na-2H]- 261.07577 157.9
[M]+ 240.10055 150.7
[M]- 240.10165 150.7
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.