CID 465252

Chembl164708

Structural Information

Molecular Formula
C12H15N3O
SMILES
CC1(CN2C3=C(CN1)C=CC=C3NC2=O)C
InChI
InChI=1S/C12H15N3O/c1-12(2)7-15-10-8(6-13-12)4-3-5-9(10)14-11(15)16/h3-5,13H,6-7H2,1-2H3,(H,14,16)
InChIKey
GELFKVFMVLWNGM-UHFFFAOYSA-N
Compound name
11,11-dimethyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
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 148.9
[M+Na]+ 240.110718 159.3
[M-H]- 216.114224 149.8
[M+NH4]+ 235.155323 167.8
[M+K]+ 256.084658 156.4
[M+H-H2O]+ 200.118760 141.5
[M+HCOO]- 262.119701 164.8
[M+CH3COO]- 276.135351 160.5
[M+Na-2H]- 238.096166 155.6
[M]+ 217.12095142 145.9
[M]- 217.12204858 145.9
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

No patent data available for this compound.