CID 105461

67589-54-2

Structural Information

Molecular Formula
C21H32O3
SMILES
CCCCCC1CCC(CC1)C(=O)OC2=CC=C(C=C2)OCCC
InChI
InChI=1S/C21H32O3/c1-3-5-6-7-17-8-10-18(11-9-17)21(22)24-20-14-12-19(13-15-20)23-16-4-2/h12-15,17-18H,3-11,16H2,1-2H3
InChIKey
ZAUPPIHFDVKVJM-UHFFFAOYSA-N
Compound name
(4-propoxyphenyl) 4-pentylcyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

74
Patents

332.23514 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.24242 184.7
[M+Na]+ 355.22436 186.8
[M-H]- 331.22786 189.3
[M+NH4]+ 350.26896 198.1
[M+K]+ 371.19830 183.5
[M+H-H2O]+ 315.23240 176.0
[M+HCOO]- 377.23334 202.1
[M+CH3COO]- 391.24899 211.7
[M+Na-2H]- 353.20981 183.3
[M]+ 332.23459 185.5
[M]- 332.23569 185.5
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