CID 205831

Benzyl 2-ethylhexyl phthalate

Structural Information

Molecular Formula
C23H28O4
SMILES
CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C23H28O4/c1-3-5-11-18(4-2)16-26-22(24)20-14-9-10-15-21(20)23(25)27-17-19-12-7-6-8-13-19/h6-10,12-15,18H,3-5,11,16-17H2,1-2H3
InChIKey
RVBLXUAPXWEIPM-UHFFFAOYSA-N
Compound name
1-O-benzyl 2-O-(2-ethylhexyl) benzene-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

220
Patents

368.19876 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.20604 192.8
[M+Na]+ 391.18798 195.8
[M-H]- 367.19148 198.0
[M+NH4]+ 386.23258 204.3
[M+K]+ 407.16192 192.6
[M+H-H2O]+ 351.19602 183.5
[M+HCOO]- 413.19696 212.2
[M+CH3COO]- 427.21261 217.6
[M+Na-2H]- 389.17343 191.6
[M]+ 368.19821 197.6
[M]- 368.19931 197.6
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