CID 14902

Isodecyl octyl phthalate

Structural Information

Molecular Formula
C26H42O4
SMILES
CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC(C)C
InChI
InChI=1S/C26H42O4/c1-4-5-6-7-10-15-20-29-25(27)23-18-13-14-19-24(23)26(28)30-21-16-11-8-9-12-17-22(2)3/h13-14,18-19,22H,4-12,15-17,20-21H2,1-3H3
InChIKey
UXLBXTIBYMXRNX-UHFFFAOYSA-N
Compound name
2-O-(8-methylnonyl) 1-O-octyl benzene-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

15
Patents

418.30832 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.31560 212.7
[M+Na]+ 441.29754 213.4
[M-H]- 417.30104 213.6
[M+NH4]+ 436.34214 222.8
[M+K]+ 457.27148 209.9
[M+H-H2O]+ 401.30558 203.8
[M+HCOO]- 463.30652 229.8
[M+CH3COO]- 477.32217 230.5
[M+Na-2H]- 439.28299 207.4
[M]+ 418.30777 221.5
[M]- 418.30887 221.5
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