CID 161559

Diisotridecyl phthalate

Structural Information

Molecular Formula
C34H58O4
SMILES
CC(C)CCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCCCCC(C)C
InChI
InChI=1S/C34H58O4/c1-29(2)23-17-13-9-5-7-11-15-21-27-37-33(35)31-25-19-20-26-32(31)34(36)38-28-22-16-12-8-6-10-14-18-24-30(3)4/h19-20,25-26,29-30H,5-18,21-24,27-28H2,1-4H3
InChIKey
BCSGAWBQJHXXSE-UHFFFAOYSA-N
Compound name
bis(11-methyldodecyl) benzene-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

1109
Patents

530.43353 Da
Monoisotopic Mass

13.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.44081 248.4
[M+Na]+ 553.42275 245.4
[M-H]- 529.42625 247.6
[M+NH4]+ 548.46735 234.7
[M+K]+ 569.39669 240.6
[M+H-H2O]+ 513.43079 238.1
[M+HCOO]- 575.43173 237.0
[M+CH3COO]- 589.44738 254.1
[M+Na-2H]- 551.40820 237.7
[M]+ 530.43298 259.3
[M]- 530.43408 259.3
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