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 185.3
[M+Na]+ 361.11587 190.9
[M-H]- 337.11937 189.3
[M+NH4]+ 356.16047 195.8
[M+K]+ 377.08981 186.6
[M+H-H2O]+ 321.12391 169.6
[M+HCOO]- 383.12485 203.2
[M+CH3COO]- 397.14050 219.5
[M+Na-2H]- 359.10132 186.4
[M]+ 338.12610 181.6
[M]- 338.12720 181.6
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.