CID 105552

Cyclohexanecarboxylic acid, 4-pentyl-, 4-(pentyloxy)phenyl ester

Structural Information

Molecular Formula
C23H36O3
SMILES
CCCCCC1CCC(CC1)C(=O)OC2=CC=C(C=C2)OCCCCC
InChI
InChI=1S/C23H36O3/c1-3-5-7-9-19-10-12-20(13-11-19)23(24)26-22-16-14-21(15-17-22)25-18-8-6-4-2/h14-17,19-20H,3-13,18H2,1-2H3
InChIKey
NWXQRUYEAUDZIV-UHFFFAOYSA-N
Compound name
(4-pentoxyphenyl) 4-pentylcyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

360.26645 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.27373 193.7
[M+Na]+ 383.25567 195.0
[M-H]- 359.25917 197.9
[M+NH4]+ 378.30027 206.0
[M+K]+ 399.22961 191.2
[M+H-H2O]+ 343.26371 184.6
[M+HCOO]- 405.26465 210.4
[M+CH3COO]- 419.28030 217.6
[M+Na-2H]- 381.24112 191.2
[M]+ 360.26590 195.2
[M]- 360.26700 195.2
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