CID 77875

4204-60-8

Structural Information

Molecular Formula
C18H18O6
SMILES
COC(=O)C1=CC=C(C=C1)OCCOC2=CC=C(C=C2)C(=O)OC
InChI
InChI=1S/C18H18O6/c1-21-17(19)13-3-7-15(8-4-13)23-11-12-24-16-9-5-14(6-10-16)18(20)22-2/h3-10H,11-12H2,1-2H3
InChIKey
BBCJQHYOGQEOAA-UHFFFAOYSA-N
Compound name
methyl 4-[2-(4-methoxycarbonylphenoxy)ethoxy]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

22
Patents

330.11035 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.11763 174.6
[M+Na]+ 353.09957 180.7
[M-H]- 329.10307 181.1
[M+NH4]+ 348.14417 187.9
[M+K]+ 369.07351 179.6
[M+H-H2O]+ 313.10761 165.8
[M+HCOO]- 375.10855 197.2
[M+CH3COO]- 389.12420 207.4
[M+Na-2H]- 351.08502 176.8
[M]+ 330.10980 181.5
[M]- 330.11090 181.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe