CID 44153206

Hexyl isooctyl phthalate

Structural Information

Molecular Formula
C22H34O4
SMILES
CCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCC(C)C
InChI
InChI=1S/C22H34O4/c1-4-5-6-11-16-25-21(23)19-14-9-10-15-20(19)22(24)26-17-12-7-8-13-18(2)3/h9-10,14-15,18H,4-8,11-13,16-17H2,1-3H3
InChIKey
GFFGRXBREAKWET-UHFFFAOYSA-N
Compound name
1-O-hexyl 2-O-(6-methylheptyl) benzene-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

362.2457 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.25298 194.5
[M+Na]+ 385.23492 197.0
[M-H]- 361.23842 196.2
[M+NH4]+ 380.27952 206.9
[M+K]+ 401.20886 194.4
[M+H-H2O]+ 345.24296 186.3
[M+HCOO]- 407.24390 212.9
[M+CH3COO]- 421.25955 218.8
[M+Na-2H]- 383.22037 191.3
[M]+ 362.24515 201.8
[M]- 362.24625 201.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe