CID 453321

133648-16-5

Structural Information

Molecular Formula
C14H12N4O2
SMILES
CC(=O)N1C2=C(C=CC=N2)C(=O)N(C3=C1N=CC=C3)C
InChI
InChI=1S/C14H12N4O2/c1-9(19)18-12-10(5-3-7-15-12)14(20)17(2)11-6-4-8-16-13(11)18/h3-8H,1-2H3
InChIKey
FMGPQXDOHWJDCN-UHFFFAOYSA-N
Compound name
2-acetyl-9-methyl-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

0
Patents

268.09604 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.103316 159.9
[M+Na]+ 291.085258 170.3
[M-H]- 267.088764 162.2
[M+NH4]+ 286.129863 172.8
[M+K]+ 307.059198 169.7
[M+H-H2O]+ 251.093300 150.2
[M+HCOO]- 313.094241 175.2
[M+CH3COO]- 327.109891 170.8
[M+Na-2H]- 289.070706 166.4
[M]+ 268.09549142 159.1
[M]- 268.09658858 159.1
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

No patent data available for this compound.