CID 273384

Nsc118614

Structural Information

Molecular Formula
C17H15NO6
SMILES
COC(=O)C1C2(CC(=O)CC13C2NC3=O)C4=CC5=C(C=C4)OCO5
InChI
InChI=1S/C17H15NO6/c1-22-13(20)12-16(8-2-3-10-11(4-8)24-7-23-10)5-9(19)6-17(12)14(16)18-15(17)21/h2-4,12,14H,5-7H2,1H3,(H,18,21)
InChIKey
FYPGHSLDTQSRBB-UHFFFAOYSA-N
Compound name
methyl 5-(1,3-benzodioxol-5-yl)-2,7-dioxo-3-azatricyclo[3.3.1.01,4]nonane-9-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.08994 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.09722 162.5
[M+Na]+ 352.07916 167.0
[M-H]- 328.08266 169.0
[M+NH4]+ 347.12376 167.0
[M+K]+ 368.05310 172.1
[M+H-H2O]+ 312.08720 149.1
[M+HCOO]- 374.08814 171.7
[M+CH3COO]- 388.10379 216.1
[M+Na-2H]- 350.06461 166.9
[M]+ 329.08939 181.4
[M]- 329.09049 181.4
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.