CID 105460

4-methoxyphenyl trans-4-pentylcyclohexanoate

Structural Information

Molecular Formula
C19H28O3
SMILES
CCCCCC1CCC(CC1)C(=O)OC2=CC=C(C=C2)OC
InChI
InChI=1S/C19H28O3/c1-3-4-5-6-15-7-9-16(10-8-15)19(20)22-18-13-11-17(21-2)12-14-18/h11-16H,3-10H2,1-2H3
InChIKey
HJIVFZUPTYADSP-UHFFFAOYSA-N
Compound name
(4-methoxyphenyl) 4-pentylcyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

534
Patents

304.20386 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.21114 175.6
[M+Na]+ 327.19308 178.6
[M-H]- 303.19658 180.6
[M+NH4]+ 322.23768 190.2
[M+K]+ 343.16702 175.8
[M+H-H2O]+ 287.20112 167.3
[M+HCOO]- 349.20206 193.7
[M+CH3COO]- 363.21771 205.8
[M+Na-2H]- 325.17853 175.3
[M]+ 304.20331 175.7
[M]- 304.20441 175.7
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