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
2
Annotation Hits

0
References

41
Patents

364.24023 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.24751 193.1
[M+Na]+ 387.22945 195.7
[M-H]- 363.23295 201.0
[M+NH4]+ 382.27405 204.9
[M+K]+ 403.20339 190.4
[M+H-H2O]+ 347.23749 183.1
[M+HCOO]- 409.23843 210.2
[M+CH3COO]- 423.25408 218.6
[M+Na-2H]- 385.21490 191.2
[M]+ 364.23968 191.4
[M]- 364.24078 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