CID 54521608

306733-12-0

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

80
Patents

204.08987 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.097146 148.6
[M+Na]+ 227.079088 157.0
[M-H]- 203.082594 151.3
[M+NH4]+ 222.123693 165.1
[M+K]+ 243.053028 154.7
[M+H-H2O]+ 187.087130 135.8
[M+HCOO]- 249.088071 167.9
[M+CH3COO]- 263.103721 199.7
[M+Na-2H]- 225.064536 151.2
[M]+ 204.08932142 143.4
[M]- 204.09041858 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