CID 2817957

19887-32-2

Structural Information

Molecular Formula
C12H15NO4
SMILES
CCOC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O
InChI
InChI=1S/C12H15NO4/c1-2-17-12(16)13-10(11(14)15)8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,13,16)(H,14,15)/t10-/m0/s1
InChIKey
YUBBGLSAFZJOMD-JTQLQIEISA-N
Compound name
(2S)-2-(ethoxycarbonylamino)-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

100
Patents

237.10011 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.107386 153.5
[M+Na]+ 260.089328 158.0
[M-H]- 236.092834 155.3
[M+NH4]+ 255.133933 169.7
[M+K]+ 276.063268 156.9
[M+H-H2O]+ 220.097370 146.7
[M+HCOO]- 282.098311 174.9
[M+CH3COO]- 296.113961 190.5
[M+Na-2H]- 258.074776 156.2
[M]+ 237.09956142 154.1
[M]- 237.10065858 154.1
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