CID 452822

126233-84-9

Structural Information

Molecular Formula
C13H17N3O
SMILES
CCN1CC2=C3C(=CC=C2)NC(=O)N3CC1C
InChI
InChI=1S/C13H17N3O/c1-3-15-8-10-5-4-6-11-12(10)16(7-9(15)2)13(17)14-11/h4-6,9H,3,7-8H2,1-2H3,(H,14,17)
InChIKey
LEFYUOGSTYLUJI-UHFFFAOYSA-N
Compound name
10-ethyl-11-methyl-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

231.13716 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.14444 152.5
[M+Na]+ 254.12638 162.6
[M-H]- 230.12988 154.5
[M+NH4]+ 249.17098 169.9
[M+K]+ 270.10032 160.8
[M+H-H2O]+ 214.13442 145.0
[M+HCOO]- 276.13536 169.4
[M+CH3COO]- 290.15101 164.2
[M+Na-2H]- 252.11183 157.5
[M]+ 231.13661 151.6
[M]- 231.13771 151.6
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.