CID 3020990

Bis(2-ethylnonyl) phthalate

Structural Information

Molecular Formula
C30H50O4
SMILES
CCCCCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCCCCC
InChI
InChI=1S/C30H50O4/c1-5-9-11-13-15-19-25(7-3)23-33-29(31)27-21-17-18-22-28(27)30(32)34-24-26(8-4)20-16-14-12-10-6-2/h17-18,21-22,25-26H,5-16,19-20,23-24H2,1-4H3
InChIKey
LVFZGCKUCOADQM-UHFFFAOYSA-N
Compound name
bis(2-ethylnonyl) benzene-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
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

literature stripe

Patent stripe

patents stripe