CID 3045128

3,3,5-trimethylcyclohexyl bis(4-fluorophenoxy)acetate

Structural Information

Molecular Formula
C23H26F2O4
SMILES
CC1CC(CC(C1)(C)C)OC(=O)C(OC2=CC=C(C=C2)F)OC3=CC=C(C=C3)F
InChI
InChI=1S/C23H26F2O4/c1-15-12-20(14-23(2,3)13-15)27-21(26)22(28-18-8-4-16(24)5-9-18)29-19-10-6-17(25)7-11-19/h4-11,15,20,22H,12-14H2,1-3H3
InChIKey
LBAMKTMZRVORDC-UHFFFAOYSA-N
Compound name
(3,3,5-trimethylcyclohexyl) 2,2-bis(4-fluorophenoxy)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.1799 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.18718 196.8
[M+Na]+ 427.16912 201.8
[M-H]- 403.17262 203.0
[M+NH4]+ 422.21372 208.9
[M+K]+ 443.14306 198.4
[M+H-H2O]+ 387.17716 185.6
[M+HCOO]- 449.17810 211.8
[M+CH3COO]- 463.19375 223.8
[M+Na-2H]- 425.15457 194.2
[M]+ 404.17935 195.4
[M]- 404.18045 195.4
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.