CID 115820

Einecs 264-747-6

Structural Information

Molecular Formula
C25H32O5
SMILES
CCCCCCOC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)C(=O)OCC(C)CC
InChI
InChI=1S/C25H32O5/c1-4-6-7-8-17-28-22-13-9-21(10-14-22)25(27)30-23-15-11-20(12-16-23)24(26)29-18-19(3)5-2/h9-16,19H,4-8,17-18H2,1-3H3
InChIKey
PFFXLOXLWSVOSP-UHFFFAOYSA-N
Compound name
[4-(2-methylbutoxycarbonyl)phenyl] 4-hexoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

412.22498 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.23226 204.1
[M+Na]+ 435.21420 207.0
[M-H]- 411.21770 209.3
[M+NH4]+ 430.25880 214.0
[M+K]+ 451.18814 204.2
[M+H-H2O]+ 395.22224 194.4
[M+HCOO]- 457.22318 223.1
[M+CH3COO]- 471.23883 226.7
[M+Na-2H]- 433.19965 201.3
[M]+ 412.22443 211.5
[M]- 412.22553 211.5
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