CID 361610

Nsc624795

Structural Information

Molecular Formula
C14H15NO6
SMILES
CCOC(=O)C1C2(CCCC3=C(C=CC(=C32)O1)[N+](=O)[O-])O
InChI
InChI=1S/C14H15NO6/c1-2-20-13(16)12-14(17)7-3-4-8-9(15(18)19)5-6-10(21-12)11(8)14/h5-6,12,17H,2-4,7H2,1H3
InChIKey
AIZMJZINKYFYRF-UHFFFAOYSA-N
Compound name
ethyl 4-hydroxy-9-nitro-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

293.08994 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.09722 161.9
[M+Na]+ 316.07916 167.7
[M-H]- 292.08266 165.6
[M+NH4]+ 311.12376 180.3
[M+K]+ 332.05310 162.7
[M+H-H2O]+ 276.08720 161.4
[M+HCOO]- 338.08814 179.2
[M+CH3COO]- 352.10379 193.3
[M+Na-2H]- 314.06461 169.4
[M]+ 293.08939 162.8
[M]- 293.09049 162.8
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.