CID 3033106

Ccris 8844

Structural Information

Molecular Formula
C17H16ClNO4
SMILES
C1=CC=C(C=C1)COC(=O)N[C@@H](CC2=CC=C(C=C2)Cl)C(=O)O
InChI
InChI=1S/C17H16ClNO4/c18-14-8-6-12(7-9-14)10-15(16(20)21)19-17(22)23-11-13-4-2-1-3-5-13/h1-9,15H,10-11H2,(H,19,22)(H,20,21)/t15-/m0/s1
InChIKey
LEWUPPXPENCAKM-HNNXBMFYSA-N
Compound name
(2S)-3-(4-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

41
Patents

333.07678 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.08406 174.4
[M+Na]+ 356.06600 179.6
[M-H]- 332.06950 179.3
[M+NH4]+ 351.11060 187.3
[M+K]+ 372.03994 175.1
[M+H-H2O]+ 316.07404 167.1
[M+HCOO]- 378.07498 191.1
[M+CH3COO]- 392.09063 206.2
[M+Na-2H]- 354.05145 176.2
[M]+ 333.07623 177.0
[M]- 333.07733 177.0
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