CID 8970

Diisohexyl phthalate

Structural Information

Molecular Formula
C20H30O4
SMILES
CC(C)CCCOC(=O)C1=CC=CC=C1C(=O)OCCCC(C)C
InChI
InChI=1S/C20H30O4/c1-15(2)9-7-13-23-19(21)17-11-5-6-12-18(17)20(22)24-14-8-10-16(3)4/h5-6,11-12,15-16H,7-10,13-14H2,1-4H3
InChIKey
ALEROMXYYSQFLX-UHFFFAOYSA-N
Compound name
bis(4-methylpentyl) benzene-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

2
References

871
Patents

334.21442 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.22170 184.9
[M+Na]+ 357.20364 188.1
[M-H]- 333.20714 187.2
[M+NH4]+ 352.24824 198.5
[M+K]+ 373.17758 186.5
[M+H-H2O]+ 317.21168 177.4
[M+HCOO]- 379.21262 203.1
[M+CH3COO]- 393.22827 213.8
[M+Na-2H]- 355.18909 181.7
[M]+ 334.21387 191.0
[M]- 334.21497 191.0
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