CID 361663

Nsc624881

Structural Information

Molecular Formula
C15H15ClO4
SMILES
CCOC(=O)C1=C2CCCC3=C(C=C(C(=C32)O1)OC)Cl
InChI
InChI=1S/C15H15ClO4/c1-3-19-15(17)13-9-6-4-5-8-10(16)7-11(18-2)14(20-13)12(8)9/h7H,3-6H2,1-2H3
InChIKey
AZECOVGYESMNIP-UHFFFAOYSA-N
Compound name
ethyl 9-chloro-11-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

294.0659 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.07318 163.8
[M+Na]+ 317.05512 174.5
[M-H]- 293.05862 169.8
[M+NH4]+ 312.09972 183.6
[M+K]+ 333.02906 171.6
[M+H-H2O]+ 277.06316 159.0
[M+HCOO]- 339.06410 179.8
[M+CH3COO]- 353.07975 202.0
[M+Na-2H]- 315.04057 168.2
[M]+ 294.06535 173.2
[M]- 294.06645 173.2
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.