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 159.5
[M+Na]+ 272.12571 163.3
[M-H]- 248.12921 162.4
[M+NH4]+ 267.17031 175.8
[M+K]+ 288.09965 162.6
[M+H-H2O]+ 232.13375 152.5
[M+HCOO]- 294.13469 180.5
[M+CH3COO]- 308.15034 198.4
[M+Na-2H]- 270.11116 160.3
[M]+ 249.13594 160.7
[M]- 249.13704 160.7
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.