CID 139070881

Aniline derivative

Structural Information

Molecular Formula
C14H19NO3
SMILES
CCOC(=O)[C@@H]([C@H](C)NC1=CC=CC=C1)C(=O)C
InChI
InChI=1S/C14H19NO3/c1-4-18-14(17)13(11(3)16)10(2)15-12-8-6-5-7-9-12/h5-10,13,15H,4H2,1-3H3/t10-,13-/m0/s1
InChIKey
MRDHJUFKMLPRTH-GWCFXTLKSA-N
Compound name
ethyl (2S,3S)-2-acetyl-3-anilinobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

249.13649 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.14377 158.8
[M+Na]+ 272.12571 167.8
[M+NH4]+ 267.17031 164.9
[M+K]+ 288.09965 163.6
[M-H]- 248.12921 159.4
[M+Na-2H]- 270.11116 162.9
[M]+ 249.13594 159.9
[M]- 249.13704 159.9
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

No patent data available for this compound.