CID 590963

4,4'-dimethylenebis(methyl benzoate)

Structural Information

Molecular Formula
C18H18O4
SMILES
COC(=O)C1=CC=C(C=C1)CCC2=CC=C(C=C2)C(=O)OC
InChI
InChI=1S/C18H18O4/c1-21-17(19)15-9-5-13(6-10-15)3-4-14-7-11-16(12-8-14)18(20)22-2/h5-12H,3-4H2,1-2H3
InChIKey
VCKIQSATAZPKJV-UHFFFAOYSA-N
Compound name
methyl 4-[2-(4-methoxycarbonylphenyl)ethyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

43
Patents

298.1205 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.12778 168.9
[M+Na]+ 321.10972 175.4
[M-H]- 297.11322 175.5
[M+NH4]+ 316.15432 183.8
[M+K]+ 337.08366 172.9
[M+H-H2O]+ 281.11776 160.8
[M+HCOO]- 343.11870 191.2
[M+CH3COO]- 357.13435 203.2
[M+Na-2H]- 319.09517 171.0
[M]+ 298.11995 173.1
[M]- 298.12105 173.1
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