CID 47842

2-(3-chlorophenyl)-1,1-dimethylethyl 2-aminopropanoate hydrochloride

Structural Information

Molecular Formula
C13H18ClNO2
SMILES
CC(C)(C)OC(=O)C(C)(C1=CC(=CC=C1)Cl)N
InChI
InChI=1S/C13H18ClNO2/c1-12(2,3)17-11(16)13(4,15)9-6-5-7-10(14)8-9/h5-8H,15H2,1-4H3
InChIKey
KCVPGRABDLWWFX-UHFFFAOYSA-N
Compound name
tert-butyl 2-amino-2-(3-chlorophenyl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

255.1026 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.10988 158.9
[M+Na]+ 278.09182 169.8
[M+NH4]+ 273.13642 166.1
[M+K]+ 294.06576 165.0
[M-H]- 254.09532 159.6
[M+Na-2H]- 276.07727 164.1
[M]+ 255.10205 161.0
[M]- 255.10315 161.0
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.