CID 453309

133626-97-8

Structural Information

Molecular Formula
C14H12N4O
SMILES
C1CC1N2C3=C(C=CC=N3)C(=O)NC4=C2N=CC=C4
InChI
InChI=1S/C14H12N4O/c19-14-10-3-1-7-15-12(10)18(9-5-6-9)13-11(17-14)4-2-8-16-13/h1-4,7-9H,5-6H2,(H,17,19)
InChIKey
OQFOUJNVZPKSNY-UHFFFAOYSA-N
Compound name
2-cyclopropyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1
Patents

252.1011 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.10838 166.4
[M+Na]+ 275.09032 176.9
[M-H]- 251.09382 169.9
[M+NH4]+ 270.13492 174.3
[M+K]+ 291.06426 173.3
[M+H-H2O]+ 235.09836 156.3
[M+HCOO]- 297.09930 181.3
[M+CH3COO]- 311.11495 175.7
[M+Na-2H]- 273.07577 172.9
[M]+ 252.10055 163.9
[M]- 252.10165 163.9
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.