CID 23391204

2ochcaafcp

Structural Information

Molecular Formula
C16H18FNO3
SMILES
CCOC1CCC(CC1)C(=O)OC2=C(C=C(C=C2)C#N)F
InChI
InChI=1S/C16H18FNO3/c1-2-20-13-6-4-12(5-7-13)16(19)21-15-8-3-11(10-18)9-14(15)17/h3,8-9,12-13H,2,4-7H2,1H3
InChIKey
GJPITCWTJBIJBX-UHFFFAOYSA-N
Compound name
(4-cyano-2-fluorophenyl) 4-ethoxycyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

291.12708 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.13436 164.1
[M+Na]+ 314.11630 172.2
[M-H]- 290.11980 167.9
[M+NH4]+ 309.16090 177.9
[M+K]+ 330.09024 167.6
[M+H-H2O]+ 274.12434 149.7
[M+HCOO]- 336.12528 179.3
[M+CH3COO]- 350.14093 212.0
[M+Na-2H]- 312.10175 164.5
[M]+ 291.12653 157.6
[M]- 291.12763 157.6
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