CID 4612960

2-(4-cl-ph)-3-cyano-4-ho-6-oxo-4-phenyl-cyclohexanecarboxylic acid ethyl ester

Structural Information

Molecular Formula
C22H20ClNO4
SMILES
CCOC(=O)C1C(C(C(CC1=O)(C2=CC=CC=C2)O)C#N)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C22H20ClNO4/c1-2-28-21(26)20-18(25)12-22(27,15-6-4-3-5-7-15)17(13-24)19(20)14-8-10-16(23)11-9-14/h3-11,17,19-20,27H,2,12H2,1H3
InChIKey
NCCZHVZRRIMXQV-UHFFFAOYSA-N
Compound name
ethyl 2-(4-chlorophenyl)-3-cyano-4-hydroxy-6-oxo-4-phenylcyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

397.1081 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.11538 195.5
[M+Na]+ 420.09732 206.1
[M-H]- 396.10082 202.2
[M+NH4]+ 415.14192 207.4
[M+K]+ 436.07126 197.0
[M+H-H2O]+ 380.10536 182.1
[M+HCOO]- 442.10630 205.8
[M+CH3COO]- 456.12195 226.1
[M+Na-2H]- 418.08277 194.3
[M]+ 397.10755 191.6
[M]- 397.10865 191.6
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

No patent data available for this compound.