CID 2761674

(s)-3-amino-4-(3-cyanophenyl)butanoic acid hydrochloride

Structural Information

Molecular Formula
C11H12N2O2
SMILES
C1=CC(=CC(=C1)C#N)C[C@@H](CC(=O)O)N
InChI
InChI=1S/C11H12N2O2/c12-7-9-3-1-2-8(4-9)5-10(13)6-11(14)15/h1-4,10H,5-6,13H2,(H,14,15)/t10-/m0/s1
InChIKey
CSBSIUBNUHRWDO-JTQLQIEISA-N
Compound name
(3S)-3-amino-4-(3-cyanophenyl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

294
Patents

204.08987 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.097146 149.7
[M+Na]+ 227.079088 157.6
[M-H]- 203.082594 151.1
[M+NH4]+ 222.123693 165.4
[M+K]+ 243.053028 154.6
[M+H-H2O]+ 187.087130 137.1
[M+HCOO]- 249.088071 167.6
[M+CH3COO]- 263.103721 198.1
[M+Na-2H]- 225.064536 151.8
[M]+ 204.08932142 142.8
[M]- 204.09041858 142.8
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