CID 102047

Benzyl octyl phthalate

Structural Information

Molecular Formula
C23H28O4
SMILES
CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C23H28O4/c1-2-3-4-5-6-12-17-26-22(24)20-15-10-11-16-21(20)23(25)27-18-19-13-8-7-9-14-19/h7-11,13-16H,2-6,12,17-18H2,1H3
InChIKey
WHHSHXMIKFVAEK-UHFFFAOYSA-N
Compound name
2-O-benzyl 1-O-octyl benzene-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

838
Patents

368.19876 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.20604 192.8
[M+Na]+ 391.18798 196.2
[M-H]- 367.19148 198.0
[M+NH4]+ 386.23258 204.5
[M+K]+ 407.16192 192.4
[M+H-H2O]+ 351.19602 183.3
[M+HCOO]- 413.19696 213.3
[M+CH3COO]- 427.21261 216.7
[M+Na-2H]- 389.17343 192.8
[M]+ 368.19821 198.2
[M]- 368.19931 198.2
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