CID 21118872

Benzoic acid, 4-(octyloxy)-, 4-((2s)-2-methylbutyl)phenyl ester

Structural Information

Molecular Formula
C26H36O3
SMILES
CCCCCCCCOC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)C[C@@H](C)CC
InChI
InChI=1S/C26H36O3/c1-4-6-7-8-9-10-19-28-24-17-13-23(14-18-24)26(27)29-25-15-11-22(12-16-25)20-21(3)5-2/h11-18,21H,4-10,19-20H2,1-3H3/t21-/m0/s1
InChIKey
XSEXHHROOVDZBQ-NRFANRHFSA-N
Compound name
[4-[(2S)-2-methylbutyl]phenyl] 4-octoxybenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

7
Patents

396.26645 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.27373 204.1
[M+Na]+ 419.25567 206.8
[M-H]- 395.25917 208.9
[M+NH4]+ 414.30027 215.0
[M+K]+ 435.22961 202.3
[M+H-H2O]+ 379.26371 194.4
[M+HCOO]- 441.26465 223.1
[M+CH3COO]- 455.28030 226.1
[M+Na-2H]- 417.24112 201.6
[M]+ 396.26590 210.3
[M]- 396.26700 210.3
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