CID 208993

19064-51-8

Structural Information

Molecular Formula
C18H18ClNO3
SMILES
CCOC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C18H18ClNO3/c1-2-23-18(22)16(12-13-6-4-3-5-7-13)20-17(21)14-8-10-15(19)11-9-14/h3-11,16H,2,12H2,1H3,(H,20,21)/t16-/m0/s1
InChIKey
PAUVWPUAHFECOS-INIZCTEOSA-N
Compound name
ethyl (2S)-2-[(4-chlorobenzoyl)amino]-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.09753 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.104806 176.5
[M+Na]+ 354.086748 181.9
[M-H]- 330.090254 182.6
[M+NH4]+ 349.131353 190.4
[M+K]+ 370.060688 177.3
[M+H-H2O]+ 314.094790 169.0
[M+HCOO]- 376.095731 194.2
[M+CH3COO]- 390.111381 209.4
[M+Na-2H]- 352.072196 178.1
[M]+ 331.09698142 180.0
[M]- 331.09807858 180.0
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

No patent data available for this compound.