CID 1491713

(r)-3-amino-3-(4-cyano-phenyl)-propionic acid

Structural Information

Molecular Formula
C10H10N2O2
SMILES
C1=CC(=CC=C1C#N)[C@@H](CC(=O)O)N
InChI
InChI=1S/C10H10N2O2/c11-6-7-1-3-8(4-2-7)9(12)5-10(13)14/h1-4,9H,5,12H2,(H,13,14)/t9-/m1/s1
InChIKey
JFPLLJRLBHIJPS-SECBINFHSA-N
Compound name
(3R)-3-amino-3-(4-cyanophenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

190.07423 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.08151 145.8
[M+Na]+ 213.06345 154.0
[M-H]- 189.06695 147.3
[M+NH4]+ 208.10805 162.0
[M+K]+ 229.03739 151.2
[M+H-H2O]+ 173.07149 133.3
[M+HCOO]- 235.07243 163.9
[M+CH3COO]- 249.08808 195.4
[M+Na-2H]- 211.04890 148.3
[M]+ 190.07368 138.6
[M]- 190.07478 138.6
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