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

7
Patents

235.15723 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.16451 156.8
[M+Na]+ 258.14645 162.5
[M-H]- 234.14995 159.8
[M+NH4]+ 253.19105 174.4
[M+K]+ 274.12039 160.9
[M+H-H2O]+ 218.15449 150.8
[M+HCOO]- 280.15543 177.3
[M+CH3COO]- 294.17108 195.7
[M+Na-2H]- 256.13190 159.2
[M]+ 235.15668 157.5
[M]- 235.15778 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