CID 122454942

Tert-butyl (2s)-2-amino-3-(2-methylphenyl)propanoate

Structural Information

Molecular Formula
C14H21NO2
SMILES
CC1=CC=CC=C1C[C@@H](C(=O)OC(C)(C)C)N
InChI
InChI=1S/C14H21NO2/c1-10-7-5-6-8-11(10)9-12(15)13(16)17-14(2,3)4/h5-8,12H,9,15H2,1-4H3/t12-/m0/s1
InChIKey
XYFSODSBEPYXPO-LBPRGKRZSA-N
Compound name
tert-butyl (2S)-2-amino-3-(2-methylphenyl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

235.15723 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.164506 156.8
[M+Na]+ 258.146448 162.5
[M-H]- 234.149954 159.8
[M+NH4]+ 253.191053 174.4
[M+K]+ 274.120388 160.9
[M+H-H2O]+ 218.154490 150.8
[M+HCOO]- 280.155431 177.3
[M+CH3COO]- 294.171081 195.7
[M+Na-2H]- 256.131896 159.2
[M]+ 235.15668142 157.5
[M]- 235.15777858 157.5
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