CID 11334085

Ethyl 2-[benzyl(2-cyanoethyl)amino]acetate

Structural Information

Molecular Formula
C14H18N2O2
SMILES
CCOC(=O)CN(CCC#N)CC1=CC=CC=C1
InChI
InChI=1S/C14H18N2O2/c1-2-18-14(17)12-16(10-6-9-15)11-13-7-4-3-5-8-13/h3-5,7-8H,2,6,10-12H2,1H3
InChIKey
SEJYFISUUHLFAB-UHFFFAOYSA-N
Compound name
ethyl 2-[benzyl(2-cyanoethyl)amino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

246.13683 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.14411 158.8
[M+Na]+ 269.12605 165.6
[M-H]- 245.12955 162.2
[M+NH4]+ 264.17065 174.3
[M+K]+ 285.09999 163.5
[M+H-H2O]+ 229.13409 144.8
[M+HCOO]- 291.13503 179.1
[M+CH3COO]- 305.15068 209.7
[M+Na-2H]- 267.11150 162.1
[M]+ 246.13628 156.8
[M]- 246.13738 156.8
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