CID 34277

Bis(3,5,5-trimethylhexyl) phthalate

Structural Information

Molecular Formula
C26H42O4
SMILES
CC(CCOC(=O)C1=CC=CC=C1C(=O)OCCC(C)CC(C)(C)C)CC(C)(C)C
InChI
InChI=1S/C26H42O4/c1-19(17-25(3,4)5)13-15-29-23(27)21-11-9-10-12-22(21)24(28)30-16-14-20(2)18-26(6,7)8/h9-12,19-20H,13-18H2,1-8H3
InChIKey
GDJOUZYAIHWDCA-UHFFFAOYSA-N
Compound name
bis(3,5,5-trimethylhexyl) benzene-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

387
Patents

418.30832 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.315596 207.7
[M+Na]+ 441.297538 209.3
[M-H]- 417.301044 209.6
[M+NH4]+ 436.342143 218.3
[M+K]+ 457.271478 207.8
[M+H-H2O]+ 401.305580 200.8
[M+HCOO]- 463.306521 220.9
[M+CH3COO]- 477.322171 230.9
[M+Na-2H]- 439.282986 204.0
[M]+ 418.30777142 214.9
[M]- 418.30886858 214.9
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