CID 7018791

57292-44-1

Structural Information

Molecular Formula
C14H18ClNO4
SMILES
CC(C)(C)OC(=O)N[C@H](CC1=CC=C(C=C1)Cl)C(=O)O
InChI
InChI=1S/C14H18ClNO4/c1-14(2,3)20-13(19)16-11(12(17)18)8-9-4-6-10(15)7-5-9/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)/t11-/m1/s1
InChIKey
BETBOAZCLSJOBQ-LLVKDONJSA-N
Compound name
(2R)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

452
Patents

299.09244 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.09972 167.0
[M+Na]+ 322.08166 176.1
[M+NH4]+ 317.12626 172.3
[M+K]+ 338.05560 172.6
[M-H]- 298.08516 166.1
[M+Na-2H]- 320.06711 170.2
[M]+ 299.09189 168.0
[M]- 299.09299 168.0
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

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