CID 17082

Didodecyl phthalate

Structural Information

Molecular Formula
C32H54O4
SMILES
CCCCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCCCCCC
InChI
InChI=1S/C32H54O4/c1-3-5-7-9-11-13-15-17-19-23-27-35-31(33)29-25-21-22-26-30(29)32(34)36-28-24-20-18-16-14-12-10-8-6-4-2/h21-22,25-26H,3-20,23-24,27-28H2,1-2H3
InChIKey
PUFGCEQWYLJYNJ-UHFFFAOYSA-N
Compound name
didodecyl benzene-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

5
References

7723
Patents

502.40222 Da
Monoisotopic Mass

13.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.409496 238.8
[M+Na]+ 525.391438 237.1
[M-H]- 501.394944 238.3
[M+NH4]+ 520.436043 245.4
[M+K]+ 541.365378 231.6
[M+H-H2O]+ 485.399480 228.5
[M+HCOO]- 547.400421 254.7
[M+CH3COO]- 561.416071 246.9
[M+Na-2H]- 523.376886 231.6
[M]+ 502.40167142 250.3
[M]- 502.40276858 250.3
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