CID 8379

Ditridecyl phthalate

Structural Information

Molecular Formula
C34H58O4
SMILES
CCCCCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCCCCCCC
InChI
InChI=1S/C34H58O4/c1-3-5-7-9-11-13-15-17-19-21-25-29-37-33(35)31-27-23-24-28-32(31)34(36)38-30-26-22-20-18-16-14-12-10-8-6-4-2/h23-24,27-28H,3-22,25-26,29-30H2,1-2H3
InChIKey
YCZJVRCZIPDYHH-UHFFFAOYSA-N
Compound name
ditridecyl benzene-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

1
References

10980
Patents

530.43353 Da
Monoisotopic Mass

14.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.44081 247.4
[M+Na]+ 553.42275 244.8
[M-H]- 529.42625 246.4
[M+NH4]+ 548.46735 231.9
[M+K]+ 569.39669 238.9
[M+H-H2O]+ 513.43079 236.7
[M+HCOO]- 575.43173 242.1
[M+CH3COO]- 589.44738 252.6
[M+Na-2H]- 551.40820 239.2
[M]+ 530.43298 259.6
[M]- 530.43408 259.6
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