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
3
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]+ 397.273726 204.1
[M+Na]+ 419.255668 206.8
[M-H]- 395.259174 208.9
[M+NH4]+ 414.300273 215.0
[M+K]+ 435.229608 202.3
[M+H-H2O]+ 379.263710 194.4
[M+HCOO]- 441.264651 223.1
[M+CH3COO]- 455.280301 226.1
[M+Na-2H]- 417.241116 201.6
[M]+ 396.26590142 210.3
[M]- 396.26699858 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