CID 3451971

1,4-benzenedicarboxylic acid, bis[4-(ethenyloxy)butyl] ester

Structural Information

Molecular Formula
C20H26O6
SMILES
C=COCCCCOC(=O)C1=CC=C(C=C1)C(=O)OCCCCOC=C
InChI
InChI=1S/C20H26O6/c1-3-23-13-5-7-15-25-19(21)17-9-11-18(12-10-17)20(22)26-16-8-6-14-24-4-2/h3-4,9-12H,1-2,5-8,13-16H2
InChIKey
HMNFSPVCKZFHGZ-UHFFFAOYSA-N
Compound name
bis(4-ethenoxybutyl) benzene-1,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

670
Patents

362.17294 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.18022 187.0
[M+Na]+ 385.16216 190.9
[M-H]- 361.16566 189.0
[M+NH4]+ 380.20676 199.2
[M+K]+ 401.13610 188.3
[M+H-H2O]+ 345.17020 178.7
[M+HCOO]- 407.17114 208.0
[M+CH3COO]- 421.18679 214.6
[M+Na-2H]- 383.14761 186.5
[M]+ 362.17239 195.7
[M]- 362.17349 195.7
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