CID 11066436

Benzenebutanoic acid, alpha-(((1s)-1-(chlorocarbonyl)ethyl)amino)-, ethyl ester, hydrochloride (1:1), (alphas)-

Structural Information

Molecular Formula
C15H20ClNO3
SMILES
CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)Cl
InChI
InChI=1S/C15H20ClNO3/c1-3-20-15(19)13(17-11(2)14(16)18)10-9-12-7-5-4-6-8-12/h4-8,11,13,17H,3,9-10H2,1-2H3/t11-,13-/m0/s1
InChIKey
IJYLSZDUAYBPCS-AAEUAGOBSA-N
Compound name
ethyl (2S)-2-[[(2S)-1-chloro-1-oxopropan-2-yl]amino]-4-phenylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

44
Patents

297.11316 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.12044 169.3
[M+Na]+ 320.10238 173.6
[M-H]- 296.10588 172.0
[M+NH4]+ 315.14698 184.7
[M+K]+ 336.07632 170.5
[M+H-H2O]+ 280.11042 163.1
[M+HCOO]- 342.11136 185.6
[M+CH3COO]- 356.12701 205.1
[M+Na-2H]- 318.08783 169.3
[M]+ 297.11261 173.2
[M]- 297.11371 173.2
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

patents stripe