CID 99625

Zpck

Structural Information

Molecular Formula
C18H18ClNO3
SMILES
C1=CC=C(C=C1)C[C@@H](C(=O)CCl)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C18H18ClNO3/c19-12-17(21)16(11-14-7-3-1-4-8-14)20-18(22)23-13-15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,20,22)/t16-/m0/s1
InChIKey
OYHLRJGDELITAF-INIZCTEOSA-N
Compound name
benzyl N-[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

34
References

149
Patents

331.09753 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.10481 176.9
[M+Na]+ 354.08675 189.2
[M+NH4]+ 349.13135 184.0
[M+K]+ 370.06069 181.8
[M-H]- 330.09025 180.5
[M+Na-2H]- 352.07220 184.6
[M]+ 331.09698 179.8
[M]- 331.09808 179.8
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