CID 112770

Isodecyl tridecyl phthalate

Structural Information

Molecular Formula
C31H52O4
SMILES
CCCCCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC(C)C
InChI
InChI=1S/C31H52O4/c1-4-5-6-7-8-9-10-11-12-15-20-25-34-30(32)28-23-18-19-24-29(28)31(33)35-26-21-16-13-14-17-22-27(2)3/h18-19,23-24,27H,4-17,20-22,25-26H2,1-3H3
InChIKey
TYLLMRSWXAGLFH-UHFFFAOYSA-N
Compound name
2-O-(8-methylnonyl) 1-O-tridecyl benzene-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

110
Patents

488.38657 Da
Monoisotopic Mass

12.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.39385 235.0
[M+Na]+ 511.37579 233.5
[M-H]- 487.37929 234.8
[M+NH4]+ 506.42039 242.1
[M+K]+ 527.34973 228.8
[M+H-H2O]+ 471.38383 225.1
[M+HCOO]- 533.38477 250.3
[M+CH3COO]- 547.40042 244.9
[M+Na-2H]- 509.36124 227.1
[M]+ 488.38602 245.5
[M]- 488.38712 245.5
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