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]+ 489.39385 235.2
[M+Na]+ 511.37579 233.5
[M-H]- 487.37929 235.1
[M+NH4]+ 506.42039 242.3
[M+K]+ 527.34973 229.4
[M+H-H2O]+ 471.38383 225.5
[M+HCOO]- 533.38477 249.5
[M+CH3COO]- 547.40042 245.6
[M+Na-2H]- 509.36124 226.1
[M]+ 488.38602 245.1
[M]- 488.38712 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