CID 3019414

4-ethylphenyl 4-propylbenzoate

Structural Information

Molecular Formula
C18H20O2
SMILES
CCCC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)CC
InChI
InChI=1S/C18H20O2/c1-3-5-15-6-10-16(11-7-15)18(19)20-17-12-8-14(4-2)9-13-17/h6-13H,3-5H2,1-2H3
InChIKey
VCHQGFYIDWDLLH-UHFFFAOYSA-N
Compound name
(4-ethylphenyl) 4-propylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

268.14633 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.153606 163.6
[M+Na]+ 291.135548 170.4
[M-H]- 267.139054 170.1
[M+NH4]+ 286.180153 180.1
[M+K]+ 307.109488 166.6
[M+H-H2O]+ 251.143590 155.8
[M+HCOO]- 313.144531 186.3
[M+CH3COO]- 327.160181 199.7
[M+Na-2H]- 289.120996 166.9
[M]+ 268.14578142 166.3
[M]- 268.14687858 166.3
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

No patent data available for this compound.