CID 47313

64187-45-7

Structural Information

Molecular Formula
C18H16N2O3
SMILES
C1=CC=C(C=C1)C[C@@H](C(=O)OCC#N)NC(=O)C2=CC=CC=C2
InChI
InChI=1S/C18H16N2O3/c19-11-12-23-18(22)16(13-14-7-3-1-4-8-14)20-17(21)15-9-5-2-6-10-15/h1-10,16H,12-13H2,(H,20,21)/t16-/m0/s1
InChIKey
JIQFQYPZHNSZDA-INIZCTEOSA-N
Compound name
cyanomethyl (2S)-2-benzamido-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

308.1161 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.123376 179.1
[M+Na]+ 331.105318 185.3
[M-H]- 307.108824 183.3
[M+NH4]+ 326.149923 190.8
[M+K]+ 347.079258 180.4
[M+H-H2O]+ 291.113360 163.9
[M+HCOO]- 353.114301 197.2
[M+CH3COO]- 367.129951 215.5
[M+Na-2H]- 329.090766 180.6
[M]+ 308.11555142 174.0
[M]- 308.11664858 174.0
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

No patent data available for this compound.