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]+ 309.12338 179.1
[M+Na]+ 331.10532 185.3
[M-H]- 307.10882 183.3
[M+NH4]+ 326.14992 190.8
[M+K]+ 347.07926 180.4
[M+H-H2O]+ 291.11336 163.9
[M+HCOO]- 353.11430 197.2
[M+CH3COO]- 367.12995 215.5
[M+Na-2H]- 329.09077 180.6
[M]+ 308.11555 174.0
[M]- 308.11665 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.