CID 601940

56359-72-9

Structural Information

Molecular Formula
C22H34O3
SMILES
CCCCCOC1=CC=C(C=C1)OC(=O)C2CCC(CC2)CCCC
InChI
InChI=1S/C22H34O3/c1-3-5-7-17-24-20-13-15-21(16-14-20)25-22(23)19-11-9-18(10-12-19)8-6-4-2/h13-16,18-19H,3-12,17H2,1-2H3
InChIKey
RZBSEGBMCJSSPZ-UHFFFAOYSA-N
Compound name
(4-pentoxyphenyl) 4-butylcyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

346.2508 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.25808 189.2
[M+Na]+ 369.24002 190.9
[M-H]- 345.24352 193.6
[M+NH4]+ 364.28462 202.1
[M+K]+ 385.21396 187.4
[M+H-H2O]+ 329.24806 180.3
[M+HCOO]- 391.24900 206.3
[M+CH3COO]- 405.26465 214.7
[M+Na-2H]- 367.22547 187.3
[M]+ 346.25025 190.4
[M]- 346.25135 190.4
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

No patent data available for this compound.