CID 18755

3338-35-0

Structural Information

Molecular Formula
C19H18N2O4
SMILES
C1=CC=C(C=C1)CC(C(=O)OCC#N)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C19H18N2O4/c20-11-12-24-18(22)17(13-15-7-3-1-4-8-15)21-19(23)25-14-16-9-5-2-6-10-16/h1-10,17H,12-14H2,(H,21,23)
InChIKey
QDAFQGLLNQPQAT-UHFFFAOYSA-N
Compound name
cyanomethyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

1
Patents

338.12665 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.13393 183.2
[M+Na]+ 361.11587 193.1
[M+NH4]+ 356.16047 185.4
[M+K]+ 377.08981 183.9
[M-H]- 337.11937 178.3
[M+Na-2H]- 359.10132 186.6
[M]+ 338.12610 182.1
[M]- 338.12720 182.1
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.