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]+ 269.10332 159.9
[M+Na]+ 291.08526 170.3
[M-H]- 267.08876 162.2
[M+NH4]+ 286.12986 172.8
[M+K]+ 307.05920 169.7
[M+H-H2O]+ 251.09330 150.2
[M+HCOO]- 313.09424 175.2
[M+CH3COO]- 327.10989 170.8
[M+Na-2H]- 289.07071 166.4
[M]+ 268.09549 159.1
[M]- 268.09659 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.