CID 452812

132933-14-3

Structural Information

Molecular Formula
C14H17N3O2
SMILES
CC1CN2C3=C(CN1CC(=O)C)C=CC=C3NC2=O
InChI
InChI=1S/C14H17N3O2/c1-9-6-17-13-11(8-16(9)7-10(2)18)4-3-5-12(13)15-14(17)19/h3-5,9H,6-8H2,1-2H3,(H,15,19)
InChIKey
XPCJMURVODIPLO-UHFFFAOYSA-N
Compound name
11-methyl-10-(2-oxopropyl)-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

259.13208 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.13936 158.7
[M+Na]+ 282.12130 168.1
[M-H]- 258.12480 160.6
[M+NH4]+ 277.16590 174.7
[M+K]+ 298.09524 166.9
[M+H-H2O]+ 242.12934 151.1
[M+HCOO]- 304.13028 174.7
[M+CH3COO]- 318.14593 169.8
[M+Na-2H]- 280.10675 162.2
[M]+ 259.13153 158.2
[M]- 259.13263 158.2
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.