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

335
Patents

204.08987 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.09715 149.7
[M+Na]+ 227.07909 157.6
[M-H]- 203.08259 151.1
[M+NH4]+ 222.12369 165.4
[M+K]+ 243.05303 154.6
[M+H-H2O]+ 187.08713 137.1
[M+HCOO]- 249.08807 167.6
[M+CH3COO]- 263.10372 198.1
[M+Na-2H]- 225.06454 151.8
[M]+ 204.08932 142.8
[M]- 204.09042 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