CID 452816

132933-15-4

Structural Information

Molecular Formula
C17H21N3O3
SMILES
CCOC(=O)C(=C)CN1CC2=C3C(=CC=C2)NC(=O)N3CC1C
InChI
InChI=1S/C17H21N3O3/c1-4-23-16(21)11(2)8-19-10-13-6-5-7-14-15(13)20(9-12(19)3)17(22)18-14/h5-7,12H,2,4,8-10H2,1,3H3,(H,18,22)
InChIKey
BGNNXDORPMXXML-UHFFFAOYSA-N
Compound name
ethyl 2-[(11-methyl-2-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-10-yl)methyl]prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

315.1583 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.16558 173.5
[M+Na]+ 338.14752 181.5
[M-H]- 314.15102 175.2
[M+NH4]+ 333.19212 187.2
[M+K]+ 354.12146 180.5
[M+H-H2O]+ 298.15556 165.6
[M+HCOO]- 360.15650 188.0
[M+CH3COO]- 374.17215 207.5
[M+Na-2H]- 336.13297 174.7
[M]+ 315.15775 174.1
[M]- 315.15885 174.1
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.