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

119
Patents

488.38657 Da
Monoisotopic Mass

12.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.393846 235.0
[M+Na]+ 511.375788 233.5
[M-H]- 487.379294 234.8
[M+NH4]+ 506.420393 242.1
[M+K]+ 527.349728 228.8
[M+H-H2O]+ 471.383830 225.1
[M+HCOO]- 533.384771 250.3
[M+CH3COO]- 547.400421 244.9
[M+Na-2H]- 509.361236 227.1
[M]+ 488.38602142 245.5
[M]- 488.38711858 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