CID 117950

Benzyl isooctyl phthalate

Structural Information

Molecular Formula
C23H28O4
SMILES
CC1=CC=C(C=C1)OC(=O)C2=CC=CC=C2C(=O)OCCCCCC(C)C
InChI
InChI=1S/C23H28O4/c1-17(2)9-5-4-8-16-26-22(24)20-10-6-7-11-21(20)23(25)27-19-14-12-18(3)13-15-19/h6-7,10-15,17H,4-5,8-9,16H2,1-3H3
InChIKey
OJTKBTGQAKWTED-UHFFFAOYSA-N
Compound name
1-O-(6-methylheptyl) 2-O-(4-methylphenyl) benzene-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

32
Patents

368.19876 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.20604 192.0
[M+Na]+ 391.18798 196.0
[M-H]- 367.19148 197.6
[M+NH4]+ 386.23258 203.9
[M+K]+ 407.16192 192.9
[M+H-H2O]+ 351.19602 182.9
[M+HCOO]- 413.19696 211.4
[M+CH3COO]- 427.21261 218.8
[M+Na-2H]- 389.17343 190.1
[M]+ 368.19821 197.2
[M]- 368.19931 197.2
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