CID 175287

4-propylphenyl trans-4-(4-propylcyclohexyl)benzoate

Structural Information

Molecular Formula
C25H32O2
SMILES
CCCC1CCC(CC1)C2=CC=C(C=C2)C(=O)OC3=CC=C(C=C3)CCC
InChI
InChI=1S/C25H32O2/c1-3-5-19-7-11-21(12-8-19)22-13-15-23(16-14-22)25(26)27-24-17-9-20(6-4-2)10-18-24/h9-10,13-19,21H,3-8,11-12H2,1-2H3
InChIKey
TVAPGSSMRUFIFN-UHFFFAOYSA-N
Compound name
(4-propylphenyl) 4-(4-propylcyclohexyl)benzoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

40
Patents

364.24023 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.247506 193.1
[M+Na]+ 387.229448 195.7
[M-H]- 363.232954 201.0
[M+NH4]+ 382.274053 204.9
[M+K]+ 403.203388 190.4
[M+H-H2O]+ 347.237490 183.1
[M+HCOO]- 409.238431 210.2
[M+CH3COO]- 423.254081 218.6
[M+Na-2H]- 385.214896 191.2
[M]+ 364.23968142 191.4
[M]- 364.24077858 191.4
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

patents stripe