CID 18640862

(2s)-2-(cyclopropylamino)-3-phenylpropanoic acid

Structural Information

Molecular Formula
C12H15NO2
SMILES
C1CC1N[C@@H](CC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C12H15NO2/c14-12(15)11(13-10-6-7-10)8-9-4-2-1-3-5-9/h1-5,10-11,13H,6-8H2,(H,14,15)/t11-/m0/s1
InChIKey
ULAUUWLHNYSRAV-NSHDSACASA-N
Compound name
(2S)-2-(cyclopropylamino)-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

20
Patents

205.11028 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.11756 141.4
[M+Na]+ 228.09950 147.9
[M-H]- 204.10300 147.3
[M+NH4]+ 223.14410 154.3
[M+K]+ 244.07344 144.7
[M+H-H2O]+ 188.10754 134.7
[M+HCOO]- 250.10848 163.9
[M+CH3COO]- 264.12413 189.1
[M+Na-2H]- 226.08495 146.3
[M]+ 205.10973 142.0
[M]- 205.11083 142.0
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