CID 15600490

Tert-butyl 2-amino-3-(4-nitrophenyl)propanoate

Structural Information

Molecular Formula
C13H18N2O4
SMILES
CC(C)(C)OC(=O)C(CC1=CC=C(C=C1)[N+](=O)[O-])N
InChI
InChI=1S/C13H18N2O4/c1-13(2,3)19-12(16)11(14)8-9-4-6-10(7-5-9)15(17)18/h4-7,11H,8,14H2,1-3H3
InChIKey
WFXHVZZCTZMYSA-UHFFFAOYSA-N
Compound name
tert-butyl 2-amino-3-(4-nitrophenyl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

266.12665 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.13393 159.7
[M+Na]+ 289.11587 164.4
[M-H]- 265.11937 162.7
[M+NH4]+ 284.16047 174.8
[M+K]+ 305.08981 159.4
[M+H-H2O]+ 249.12391 158.0
[M+HCOO]- 311.12485 181.6
[M+CH3COO]- 325.14050 193.3
[M+Na-2H]- 287.10132 164.3
[M]+ 266.12610 158.6
[M]- 266.12720 158.6
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