CID 1501864

(2r)-2-amino-3-(4-cyanophenyl)propanoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

47
References

3450
Patents

190.07423 Da
Monoisotopic Mass

-1.4
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

literature stripe

Patent stripe

patents stripe