CID 374710

Nsc652895

Structural Information

Molecular Formula
C16H17N3O3
SMILES
CCOC(=O)C(CC1=CNC2=CC=CC=C21)(C#N)NC(=O)C
InChI
InChI=1S/C16H17N3O3/c1-3-22-15(21)16(10-17,19-11(2)20)8-12-9-18-14-7-5-4-6-13(12)14/h4-7,9,18H,3,8H2,1-2H3,(H,19,20)
InChIKey
SALBKJMLFPXFNF-UHFFFAOYSA-N
Compound name
ethyl 2-acetamido-2-cyano-3-(1H-indol-3-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

299.12698 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.13426 177.8
[M+Na]+ 322.11620 186.0
[M-H]- 298.11970 178.6
[M+NH4]+ 317.16080 191.3
[M+K]+ 338.09014 181.2
[M+H-H2O]+ 282.12424 163.8
[M+HCOO]- 344.12518 193.8
[M+CH3COO]- 358.14083 212.2
[M+Na-2H]- 320.10165 180.4
[M]+ 299.12643 174.4
[M]- 299.12753 174.4
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

No patent data available for this compound.