CID 3020641

Bis(3-ethylheptyl) phthalate

Structural Information

Molecular Formula
C26H42O4
SMILES
CCCCC(CC)CCOC(=O)C1=CC=CC=C1C(=O)OCCC(CC)CCCC
InChI
InChI=1S/C26H42O4/c1-5-9-13-21(7-3)17-19-29-25(27)23-15-11-12-16-24(23)26(28)30-20-18-22(8-4)14-10-6-2/h11-12,15-16,21-22H,5-10,13-14,17-20H2,1-4H3
InChIKey
XSPGRWHRTBCXRG-UHFFFAOYSA-N
Compound name
bis(3-ethylheptyl) benzene-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.30832 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.31560 212.7
[M+Na]+ 441.29754 213.2
[M-H]- 417.30104 213.7
[M+NH4]+ 436.34214 222.8
[M+K]+ 457.27148 210.2
[M+H-H2O]+ 401.30558 204.0
[M+HCOO]- 463.30652 228.8
[M+CH3COO]- 477.32217 231.3
[M+Na-2H]- 439.28299 206.2
[M]+ 418.30777 220.8
[M]- 418.30887 220.8
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.