CID 360887

Nsc623594

Structural Information

Molecular Formula
C14H13NO3
SMILES
CC(=O)C1=CC2=C3C(=C1)C(=O)CCN3CCC2=O
InChI
InChI=1S/C14H13NO3/c1-8(16)9-6-10-12(17)2-4-15-5-3-13(18)11(7-9)14(10)15/h6-7H,2-5H2,1H3
InChIKey
NGBXPZZJIMRCDG-UHFFFAOYSA-N
Compound name
7-acetyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-4,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

243.08954 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.09682 151.5
[M+Na]+ 266.07876 159.3
[M-H]- 242.08226 154.5
[M+NH4]+ 261.12336 170.0
[M+K]+ 282.05270 155.9
[M+H-H2O]+ 226.08680 144.4
[M+HCOO]- 288.08774 167.0
[M+CH3COO]- 302.10339 196.2
[M+Na-2H]- 264.06421 156.0
[M]+ 243.08899 150.4
[M]- 243.09009 150.4
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

No patent data available for this compound.