CID 465261

Chembl163910

Structural Information

Molecular Formula
C14H19N3O
SMILES
CCCN1CCN2C3=C(C1C)C=CC=C3NC2=O
InChI
InChI=1S/C14H19N3O/c1-3-7-16-8-9-17-13-11(10(16)2)5-4-6-12(13)15-14(17)18/h4-6,10H,3,7-9H2,1-2H3,(H,15,18)
InChIKey
GDLLMLVTCNRHLJ-UHFFFAOYSA-N
Compound name
9-methyl-10-propyl-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

3
References

7
Patents

245.15282 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.16010 157.0
[M+Na]+ 268.14204 166.6
[M-H]- 244.14554 158.7
[M+NH4]+ 263.18664 173.8
[M+K]+ 284.11598 164.6
[M+H-H2O]+ 228.15008 149.2
[M+HCOO]- 290.15102 173.6
[M+CH3COO]- 304.16667 168.2
[M+Na-2H]- 266.12749 161.4
[M]+ 245.15227 156.4
[M]- 245.15337 156.4
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.