CID 41412

Dl-3-(p-chlorophenyl)-n-((2-methylpropoxy)carbonyl)alanine sodium salt

Structural Information

Molecular Formula
C14H18ClNO4
SMILES
CC(C)COC(=O)NC(CC1=CC=C(C=C1)Cl)C(=O)O
InChI
InChI=1S/C14H18ClNO4/c1-9(2)8-20-14(19)16-12(13(17)18)7-10-3-5-11(15)6-4-10/h3-6,9,12H,7-8H2,1-2H3,(H,16,19)(H,17,18)
InChIKey
DUOSCNNXUQBMIG-UHFFFAOYSA-N
Compound name
3-(4-chlorophenyl)-2-(2-methylpropoxycarbonylamino)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

299.09244 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.09972 166.8
[M+Na]+ 322.08166 172.0
[M-H]- 298.08516 168.7
[M+NH4]+ 317.12626 181.7
[M+K]+ 338.05560 169.1
[M+H-H2O]+ 282.08970 161.2
[M+HCOO]- 344.09064 182.2
[M+CH3COO]- 358.10629 202.3
[M+Na-2H]- 320.06711 166.3
[M]+ 299.09189 170.2
[M]- 299.09299 170.2
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

No patent data available for this compound.