CID 88948

Dodecyl phthalate

Structural Information

Molecular Formula
C20H30O4
SMILES
CCCCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)O
InChI
InChI=1S/C20H30O4/c1-2-3-4-5-6-7-8-9-10-13-16-24-20(23)18-15-12-11-14-17(18)19(21)22/h11-12,14-15H,2-10,13,16H2,1H3,(H,21,22)
InChIKey
WGQVJOPQTOUKDI-UHFFFAOYSA-N
Compound name
2-dodecoxycarbonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

452
Patents

334.21442 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.22170 184.5
[M+Na]+ 357.20364 193.5
[M+NH4]+ 352.24824 189.4
[M+K]+ 373.17758 186.9
[M-H]- 333.20714 184.0
[M+Na-2H]- 355.18909 186.7
[M]+ 334.21387 185.3
[M]- 334.21497 185.3
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