CID 22274721

Isodecyl isotridecyl phthalate

Structural Information

Molecular Formula
C31H52O4
SMILES
CC(C)CCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC(C)C
InChI
InChI=1S/C31H52O4/c1-26(2)20-14-10-7-5-6-8-12-18-24-34-30(32)28-22-16-17-23-29(28)31(33)35-25-19-13-9-11-15-21-27(3)4/h16-17,22-23,26-27H,5-15,18-21,24-25H2,1-4H3
InChIKey
CJUZLEPRTLYUCM-UHFFFAOYSA-N
Compound name
1-O-(11-methyldodecyl) 2-O-(8-methylnonyl) benzene-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

488.38657 Da
Monoisotopic Mass

12.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.393846 235.2
[M+Na]+ 511.375788 233.5
[M-H]- 487.379294 235.1
[M+NH4]+ 506.420393 242.3
[M+K]+ 527.349728 229.4
[M+H-H2O]+ 471.383830 225.5
[M+HCOO]- 533.384771 249.5
[M+CH3COO]- 547.400421 245.6
[M+Na-2H]- 509.361236 226.1
[M]+ 488.38602142 245.1
[M]- 488.38711858 245.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe