CID 10131981

(s)-ethyl 3-(4,4-difluorocyclohexanecarboxamido)-3-phenylpropanoate

Structural Information

Molecular Formula
C18H23F2NO3
SMILES
CCOC(=O)C[C@@H](C1=CC=CC=C1)NC(=O)C2CCC(CC2)(F)F
InChI
InChI=1S/C18H23F2NO3/c1-2-24-16(22)12-15(13-6-4-3-5-7-13)21-17(23)14-8-10-18(19,20)11-9-14/h3-7,14-15H,2,8-12H2,1H3,(H,21,23)/t15-/m0/s1
InChIKey
FYXMBQHPFFJHKH-HNNXBMFYSA-N
Compound name
ethyl (3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

29
Patents

339.1646 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.171876 180.3
[M+Na]+ 362.153818 182.9
[M-H]- 338.157324 182.7
[M+NH4]+ 357.198423 194.5
[M+K]+ 378.127758 180.2
[M+H-H2O]+ 322.161860 170.9
[M+HCOO]- 384.162801 195.8
[M+CH3COO]- 398.178451 211.8
[M+Na-2H]- 360.139266 179.2
[M]+ 339.16405142 175.1
[M]- 339.16514858 175.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe