CID 208993

Brn 3987057

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]+ 332.10481 176.5
[M+Na]+ 354.08675 181.9
[M-H]- 330.09025 182.6
[M+NH4]+ 349.13135 190.4
[M+K]+ 370.06069 177.3
[M+H-H2O]+ 314.09479 169.0
[M+HCOO]- 376.09573 194.2
[M+CH3COO]- 390.11138 209.4
[M+Na-2H]- 352.07220 178.1
[M]+ 331.09698 180.0
[M]- 331.09808 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.