CID 7021093

Tert-butyl 3-amino-3-phenylpropanoate

Structural Information

Molecular Formula
C13H19NO2
SMILES
CC(C)(C)OC(=O)C[C@@H](C1=CC=CC=C1)N
InChI
InChI=1S/C13H19NO2/c1-13(2,3)16-12(15)9-11(14)10-7-5-4-6-8-10/h4-8,11H,9,14H2,1-3H3/t11-/m0/s1
InChIKey
TYYCBAISLMKLMT-NSHDSACASA-N
Compound name
tert-butyl (3S)-3-amino-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

183
Patents

221.14159 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.14887 152.9
[M+Na]+ 244.13081 158.0
[M-H]- 220.13431 155.7
[M+NH4]+ 239.17541 170.7
[M+K]+ 260.10475 156.6
[M+H-H2O]+ 204.13885 146.8
[M+HCOO]- 266.13979 173.7
[M+CH3COO]- 280.15544 191.4
[M+Na-2H]- 242.11626 156.4
[M]+ 221.14104 152.7
[M]- 221.14214 152.7
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

patents stripe