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]+ 241.108376 153.3
[M+Na]+ 263.090318 164.1
[M-H]- 239.093824 156.0
[M+NH4]+ 258.134923 170.9
[M+K]+ 279.064258 160.7
[M+H-H2O]+ 223.098360 144.7
[M+HCOO]- 285.099301 169.6
[M+CH3COO]- 299.114951 164.8
[M+Na-2H]- 261.075766 157.9
[M]+ 240.10055142 150.7
[M]- 240.10164858 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.