CID 44150117

Decyl isoundecyl phthalate

Structural Information

Molecular Formula
C29H48O4
SMILES
CCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCCC(C)C
InChI
InChI=1S/C29H48O4/c1-4-5-6-7-8-10-13-18-23-32-28(30)26-21-16-17-22-27(26)29(31)33-24-19-14-11-9-12-15-20-25(2)3/h16-17,21-22,25H,4-15,18-20,23-24H2,1-3H3
InChIKey
IKSMHHLEDXGDIF-UHFFFAOYSA-N
Compound name
1-O-decyl 2-O-(9-methyldecyl) benzene-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

460.35526 Da
Monoisotopic Mass

11.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.362536 226.2
[M+Na]+ 483.344478 225.6
[M-H]- 459.347984 226.4
[M+NH4]+ 478.389083 234.5
[M+K]+ 499.318418 221.3
[M+H-H2O]+ 443.352520 216.6
[M+HCOO]- 505.353461 242.2
[M+CH3COO]- 519.369111 239.1
[M+Na-2H]- 481.329926 219.3
[M]+ 460.35471142 236.0
[M]- 460.35580858 236.0
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

No patent data available for this compound.