CID 109126

Hexyl isodecyl phthalate

Structural Information

Molecular Formula
C24H38O4
SMILES
CCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC(C)C
InChI
InChI=1S/C24H38O4/c1-4-5-6-13-18-27-23(25)21-16-11-12-17-22(21)24(26)28-19-14-9-7-8-10-15-20(2)3/h11-12,16-17,20H,4-10,13-15,18-19H2,1-3H3
InChIKey
LPYUOHUCVXCMSY-UHFFFAOYSA-N
Compound name
1-O-hexyl 2-O-(8-methylnonyl) benzene-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

105
Patents

390.277 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.284276 203.6
[M+Na]+ 413.266218 205.2
[M-H]- 389.269724 204.9
[M+NH4]+ 408.310823 214.9
[M+K]+ 429.240158 202.2
[M+H-H2O]+ 373.274260 195.1
[M+HCOO]- 435.275201 221.4
[M+CH3COO]- 449.290851 224.7
[M+Na-2H]- 411.251666 199.4
[M]+ 390.27645142 211.7
[M]- 390.27754858 211.7
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