CID 14418912

Diphenyl sebacate

Structural Information

Molecular Formula
C22H26O4
SMILES
C1=CC=C(C=C1)OC(=O)CCCCCCCCC(=O)OC2=CC=CC=C2
InChI
InChI=1S/C22H26O4/c23-21(25-19-13-7-5-8-14-19)17-11-3-1-2-4-12-18-22(24)26-20-15-9-6-10-16-20/h5-10,13-16H,1-4,11-12,17-18H2
InChIKey
ODVYFOLTLWONHF-UHFFFAOYSA-N
Compound name
diphenyl decanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

733
Patents

354.1831 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.190376 188.7
[M+Na]+ 377.172318 191.5
[M-H]- 353.175824 193.6
[M+NH4]+ 372.216923 200.6
[M+K]+ 393.146258 187.9
[M+H-H2O]+ 337.180360 179.2
[M+HCOO]- 399.181301 209.5
[M+CH3COO]- 413.196951 212.6
[M+Na-2H]- 375.157766 189.9
[M]+ 354.18255142 193.3
[M]- 354.18364858 193.3
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