CID 23391220

4ochcaaf2p

Structural Information

Molecular Formula
C19H27FO3
SMILES
CCCCOC1CCC(CC1)C(=O)OC2=CC(=C(C=C2)CC)F
InChI
InChI=1S/C19H27FO3/c1-3-5-12-22-16-9-7-15(8-10-16)19(21)23-17-11-6-14(4-2)18(20)13-17/h6,11,13,15-16H,3-5,7-10,12H2,1-2H3
InChIKey
QYHBQZIGNAHOQY-UHFFFAOYSA-N
Compound name
(4-ethyl-3-fluorophenyl) 4-butoxycyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

322.19443 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.20171 178.4
[M+Na]+ 345.18365 182.4
[M-H]- 321.18715 182.4
[M+NH4]+ 340.22825 192.5
[M+K]+ 361.15759 179.2
[M+H-H2O]+ 305.19169 169.3
[M+HCOO]- 367.19263 195.4
[M+CH3COO]- 381.20828 209.6
[M+Na-2H]- 343.16910 176.8
[M]+ 322.19388 177.9
[M]- 322.19498 177.9
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