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

literature stripe

Patent stripe

patents stripe