CID 23391160

4ochcaadfp

Structural Information

Molecular Formula
C17H22F2O3
SMILES
CCCCOC1CCC(CC1)C(=O)OC2=C(C=C(C=C2)F)F
InChI
InChI=1S/C17H22F2O3/c1-2-3-10-21-14-7-4-12(5-8-14)17(20)22-16-9-6-13(18)11-15(16)19/h6,9,11-12,14H,2-5,7-8,10H2,1H3
InChIKey
BYECPZLMZJIPAH-UHFFFAOYSA-N
Compound name
(2,4-difluorophenyl) 4-butoxycyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

312.1537 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.16098 172.5
[M+Na]+ 335.14292 177.4
[M-H]- 311.14642 175.4
[M+NH4]+ 330.18752 186.9
[M+K]+ 351.11686 174.2
[M+H-H2O]+ 295.15096 162.8
[M+HCOO]- 357.15190 189.1
[M+CH3COO]- 371.16755 206.4
[M+Na-2H]- 333.12837 171.3
[M]+ 312.15315 170.1
[M]- 312.15425 170.1
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