CID 281707

Nsc134583

Structural Information

Molecular Formula
C14H13NO3
SMILES
CCOC(=O)C1=CN2CCC3=C2C(=CC=C3)C1=O
InChI
InChI=1S/C14H13NO3/c1-2-18-14(17)11-8-15-7-6-9-4-3-5-10(12(9)15)13(11)16/h3-5,8H,2,6-7H2,1H3
InChIKey
BLGSONWLDFELFH-UHFFFAOYSA-N
Compound name
ethyl 9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

243.08954 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.09682 152.2
[M+Na]+ 266.07876 161.9
[M-H]- 242.08226 156.2
[M+NH4]+ 261.12336 172.8
[M+K]+ 282.05270 158.6
[M+H-H2O]+ 226.08680 145.7
[M+HCOO]- 288.08774 172.8
[M+CH3COO]- 302.10339 193.8
[M+Na-2H]- 264.06421 157.5
[M]+ 243.08899 156.5
[M]- 243.09009 156.5
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

patents stripe