CID 6448502

139266-46-9

Structural Information

Molecular Formula
C16H15ClO5
SMILES
CCOC1=CC=C(C=C1)C2=C(C(=O)/C(=C\C(=O)OCC)/O2)Cl
InChI
InChI=1S/C16H15ClO5/c1-3-20-11-7-5-10(6-8-11)16-14(17)15(19)12(22-16)9-13(18)21-4-2/h5-9H,3-4H2,1-2H3/b12-9+
InChIKey
KJVVANIGXONBOC-FMIVXFBMSA-N
Compound name
ethyl (2E)-2-[4-chloro-5-(4-ethoxyphenyl)-3-oxofuran-2-ylidene]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

322.0608 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.06808 170.8
[M+Na]+ 345.05002 180.3
[M-H]- 321.05352 178.8
[M+NH4]+ 340.09462 186.9
[M+K]+ 361.02396 177.0
[M+H-H2O]+ 305.05806 165.1
[M+HCOO]- 367.05900 189.0
[M+CH3COO]- 381.07465 204.2
[M+Na-2H]- 343.03547 171.1
[M]+ 322.06025 178.6
[M]- 322.06135 178.6
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.