CID 54521608

L-(s)-4-cyanophenylalanine, methyl ester hcl

Structural Information

Molecular Formula
C11H12N2O2
SMILES
COC(=O)[C@H](CC1=CC=C(C=C1)C#N)N
InChI
InChI=1S/C11H12N2O2/c1-15-11(14)10(13)6-8-2-4-9(7-12)5-3-8/h2-5,10H,6,13H2,1H3/t10-/m0/s1
InChIKey
YQFIQNIOQYPOTP-JTQLQIEISA-N
Compound name
methyl (2S)-2-amino-3-(4-cyanophenyl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

86
Patents

204.08987 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.09715 148.6
[M+Na]+ 227.07909 157.0
[M-H]- 203.08259 151.3
[M+NH4]+ 222.12369 165.1
[M+K]+ 243.05303 154.7
[M+H-H2O]+ 187.08713 135.8
[M+HCOO]- 249.08807 167.9
[M+CH3COO]- 263.10372 199.7
[M+Na-2H]- 225.06454 151.2
[M]+ 204.08932 143.4
[M]- 204.09042 143.4
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