CID 3020993

Bis(2-propyloctyl) phthalate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

474.3709 Da
Monoisotopic Mass

10.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.37818 230.8
[M+Na]+ 497.36012 229.5
[M-H]- 473.36362 230.8
[M+NH4]+ 492.40472 238.4
[M+K]+ 513.33406 225.6
[M+H-H2O]+ 457.36816 221.2
[M+HCOO]- 519.36910 245.4
[M+CH3COO]- 533.38475 242.8
[M+Na-2H]- 495.34557 222.2
[M]+ 474.37035 240.3
[M]- 474.37145 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

patents stripe