CID 44151843

Isononyl isotridecyl phthalate

Structural Information

Molecular Formula
C30H50O4
SMILES
CC(C)CCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCC(C)C
InChI
InChI=1S/C30H50O4/c1-25(2)19-13-9-7-5-6-8-11-17-23-33-29(31)27-21-15-16-22-28(27)30(32)34-24-18-12-10-14-20-26(3)4/h15-16,21-22,25-26H,5-14,17-20,23-24H2,1-4H3
InChIKey
NFBXHPAYXLXNTB-UHFFFAOYSA-N
Compound name
1-O-(11-methyldodecyl) 2-O-(7-methyloctyl) benzene-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

474.3709 Da
Monoisotopic Mass

11.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.378176 230.8
[M+Na]+ 497.360118 229.5
[M-H]- 473.363624 230.8
[M+NH4]+ 492.404723 238.4
[M+K]+ 513.334058 225.6
[M+H-H2O]+ 457.368160 221.2
[M+HCOO]- 519.369101 245.4
[M+CH3COO]- 533.384751 242.8
[M+Na-2H]- 495.345566 222.2
[M]+ 474.37035142 240.3
[M]- 474.37144858 240.3
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.