CID 14879836

131514-83-5

Structural Information

Molecular Formula
C14H17N3O3
SMILES
CC1CN2C3=C(CN1CC(=O)OC)C=CC=C3NC2=O
InChI
InChI=1S/C14H17N3O3/c1-9-6-17-13-10(7-16(9)8-12(18)20-2)4-3-5-11(13)15-14(17)19/h3-5,9H,6-8H2,1-2H3,(H,15,19)
InChIKey
PXOGJOCVBWEPRZ-UHFFFAOYSA-N
Compound name
methyl 2-(11-methyl-2-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-10-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

275.12698 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.13426 161.7
[M+Na]+ 298.11620 171.0
[M-H]- 274.11970 163.7
[M+NH4]+ 293.16080 177.1
[M+K]+ 314.09014 170.5
[M+H-H2O]+ 258.12424 154.0
[M+HCOO]- 320.12518 177.9
[M+CH3COO]- 334.14083 172.7
[M+Na-2H]- 296.10165 165.4
[M]+ 275.12643 162.5
[M]- 275.12753 162.5
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.