CID 22165

Dl-n-phenethylaspartic acid

Structural Information

Molecular Formula
C12H15NO4
SMILES
C1=CC=C(C=C1)CCNC(CC(=O)O)C(=O)O
InChI
InChI=1S/C12H15NO4/c14-11(15)8-10(12(16)17)13-7-6-9-4-2-1-3-5-9/h1-5,10,13H,6-8H2,(H,14,15)(H,16,17)
InChIKey
MUCWEAHFBIHWCX-UHFFFAOYSA-N
Compound name
2-(2-phenylethylamino)butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

237.10011 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.10739 153.8
[M+Na]+ 260.08933 161.9
[M+NH4]+ 255.13393 159.0
[M+K]+ 276.06327 158.5
[M-H]- 236.09283 153.0
[M+Na-2H]- 258.07478 157.0
[M]+ 237.09956 154.2
[M]- 237.10066 154.2
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