CID 465293

Chembl350397

Structural Information

Molecular Formula
C14H17N3O2
SMILES
CCCN1C(CN2C3=C(C1=O)C=CC=C3NC2=O)C
InChI
InChI=1S/C14H17N3O2/c1-3-7-16-9(2)8-17-12-10(13(16)18)5-4-6-11(12)15-14(17)19/h4-6,9H,3,7-8H2,1-2H3,(H,15,19)
InChIKey
AHPBILKSNRNECP-UHFFFAOYSA-N
Compound name
11-methyl-10-propyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2,9-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

259.13208 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.13936 159.5
[M+Na]+ 282.12130 170.1
[M-H]- 258.12480 161.7
[M+NH4]+ 277.16590 175.9
[M+K]+ 298.09524 168.3
[M+H-H2O]+ 242.12934 152.0
[M+HCOO]- 304.13028 176.4
[M+CH3COO]- 318.14593 171.0
[M+Na-2H]- 280.10675 163.3
[M]+ 259.13153 160.0
[M]- 259.13263 160.0
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.