CID 104482

53384-42-2

Structural Information

Molecular Formula
C18H16Cl2O6
SMILES
COC(=O)C1=CC(=C(C=C1)OCCOC2=C(C=C(C=C2)C(=O)OC)Cl)Cl
InChI
InChI=1S/C18H16Cl2O6/c1-23-17(21)11-3-5-15(13(19)9-11)25-7-8-26-16-6-4-12(10-14(16)20)18(22)24-2/h3-6,9-10H,7-8H2,1-2H3
InChIKey
MMRCXPIWRDKMHH-UHFFFAOYSA-N
Compound name
methyl 3-chloro-4-[2-(2-chloro-4-methoxycarbonylphenoxy)ethoxy]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

398.03238 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.03966 182.0
[M+Na]+ 421.02160 191.3
[M-H]- 397.02510 188.8
[M+NH4]+ 416.06620 194.9
[M+K]+ 436.99554 187.4
[M+H-H2O]+ 381.02964 175.7
[M+HCOO]- 443.03058 195.3
[M+CH3COO]- 457.04623 217.5
[M+Na-2H]- 419.00705 182.4
[M]+ 398.03183 193.6
[M]- 398.03293 193.6
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

patents stripe