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]+ 267.133926 159.7
[M+Na]+ 289.115868 164.4
[M-H]- 265.119374 162.7
[M+NH4]+ 284.160473 174.8
[M+K]+ 305.089808 159.4
[M+H-H2O]+ 249.123910 158.0
[M+HCOO]- 311.124851 181.6
[M+CH3COO]- 325.140501 193.3
[M+Na-2H]- 287.101316 164.3
[M]+ 266.12610142 158.6
[M]- 266.12719858 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