CID 175685865

4-ethylphenyl 4-hexylbenzoate

Structural Information

Molecular Formula
C21H26O2
SMILES
CCCCCCC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)CC
InChI
InChI=1S/C21H26O2/c1-3-5-6-7-8-18-9-13-19(14-10-18)21(22)23-20-15-11-17(4-2)12-16-20/h9-16H,3-8H2,1-2H3
InChIKey
SEBBIRDMXFPQPD-UHFFFAOYSA-N
Compound name
(4-ethylphenyl) 4-hexylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.19327 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.200546 177.6
[M+Na]+ 333.182488 183.0
[M-H]- 309.185994 183.5
[M+NH4]+ 328.227093 192.3
[M+K]+ 349.156428 178.5
[M+H-H2O]+ 293.190530 169.1
[M+HCOO]- 355.191471 199.3
[M+CH3COO]- 369.207121 208.6
[M+Na-2H]- 331.167936 179.2
[M]+ 310.19272142 181.4
[M]- 310.19381858 181.4
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

No patent data available for this compound.