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]+ 218.128776 146.5
[M+Na]+ 240.110718 156.1
[M-H]- 216.114224 148.8
[M+NH4]+ 235.155323 163.7
[M+K]+ 256.084658 154.4
[M+H-H2O]+ 200.118760 138.7
[M+HCOO]- 262.119701 163.7
[M+CH3COO]- 276.135351 158.3
[M+Na-2H]- 238.096166 152.3
[M]+ 217.12095142 143.1
[M]- 217.12204858 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.