CID 19792981

2chcaa2odfp

Structural Information

Molecular Formula
C17H22F2O3
SMILES
CCC1CCC(CC1)C(=O)OC2=C(C(=C(C=C2)OCC)F)F
InChI
InChI=1S/C17H22F2O3/c1-3-11-5-7-12(8-6-11)17(20)22-14-10-9-13(21-4-2)15(18)16(14)19/h9-12H,3-8H2,1-2H3
InChIKey
MYSPFTFWXMBOCL-UHFFFAOYSA-N
Compound name
(4-ethoxy-2,3-difluorophenyl) 4-ethylcyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

312.1537 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.16098 171.9
[M+Na]+ 335.14292 177.9
[M-H]- 311.14642 175.3
[M+NH4]+ 330.18752 186.7
[M+K]+ 351.11686 174.7
[M+H-H2O]+ 295.15096 162.5
[M+HCOO]- 357.15190 188.6
[M+CH3COO]- 371.16755 207.6
[M+Na-2H]- 333.12837 170.1
[M]+ 312.15315 170.0
[M]- 312.15425 170.0
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