CID 33934

Diisooctyl phthalate

Structural Information

Molecular Formula
C24H38O4
SMILES
CC(C)CCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCC(C)C
InChI
InChI=1S/C24H38O4/c1-19(2)13-7-5-11-17-27-23(25)21-15-9-10-16-22(21)24(26)28-18-12-6-8-14-20(3)4/h9-10,15-16,19-20H,5-8,11-14,17-18H2,1-4H3
InChIKey
IJFPVINAQGWBRJ-UHFFFAOYSA-N
Compound name
bis(6-methylheptyl) benzene-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

22
References

11171
Patents

390.277 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.284276 203.5
[M+Na]+ 413.266218 204.9
[M-H]- 389.269724 204.9
[M+NH4]+ 408.310823 214.8
[M+K]+ 429.240158 202.4
[M+H-H2O]+ 373.274260 195.2
[M+HCOO]- 435.275201 220.3
[M+CH3COO]- 449.290851 225.5
[M+Na-2H]- 411.251666 198.1
[M]+ 390.27645142 211.0
[M]- 390.27754858 211.0
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