CID 21351024

4ochcaatfch

Structural Information

Molecular Formula
C17H27F3O3
SMILES
CCCCOC1CCC(CC1)C(=O)OC2CC(C(C(C2)F)F)F
InChI
InChI=1S/C17H27F3O3/c1-2-3-8-22-12-6-4-11(5-7-12)17(21)23-13-9-14(18)16(20)15(19)10-13/h11-16H,2-10H2,1H3
InChIKey
OWFGEWLGJQZOSJ-UHFFFAOYSA-N
Compound name
(3,4,5-trifluorocyclohexyl) 4-butoxycyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

336.19122 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.19850 180.4
[M+Na]+ 359.18044 183.3
[M-H]- 335.18394 181.2
[M+NH4]+ 354.22504 193.8
[M+K]+ 375.15438 180.2
[M+H-H2O]+ 319.18848 170.2
[M+HCOO]- 381.18942 191.5
[M+CH3COO]- 395.20507 211.6
[M+Na-2H]- 357.16589 175.0
[M]+ 336.19067 172.9
[M]- 336.19177 172.9
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