CID 135400644

Nsc697464

Structural Information

Molecular Formula
C12H15N3O
SMILES
CC1=NC2=CN3CCCCCC3=C2C(=O)N1
InChI
InChI=1S/C12H15N3O/c1-8-13-9-7-15-6-4-2-3-5-10(15)11(9)12(16)14-8/h7H,2-6H2,1H3,(H,13,14,16)
InChIKey
LFUKXVCPMPOOHY-UHFFFAOYSA-N
Compound name
5-methyl-4,6,9-triazatricyclo[7.5.0.02,7]tetradeca-1,5,7-trien-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

217.1215 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.12878 146.5
[M+Na]+ 240.11072 156.1
[M-H]- 216.11422 148.8
[M+NH4]+ 235.15532 163.7
[M+K]+ 256.08466 154.4
[M+H-H2O]+ 200.11876 138.7
[M+HCOO]- 262.11970 163.7
[M+CH3COO]- 276.13535 158.3
[M+Na-2H]- 238.09617 152.3
[M]+ 217.12095 143.1
[M]- 217.12205 143.1
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.