CID 3727737

Ns00016570

Structural Information

Molecular Formula
C16H17N3O3
SMILES
CCOC(=O)C(=CNC1=CC2=C(C=C1)N(CC2)C(=O)C)C#N
InChI
InChI=1S/C16H17N3O3/c1-3-22-16(21)13(9-17)10-18-14-4-5-15-12(8-14)6-7-19(15)11(2)20/h4-5,8,10,18H,3,6-7H2,1-2H3
InChIKey
WJJQFTDACJOQQY-UHFFFAOYSA-N
Compound name
ethyl 3-[(1-acetyl-2,3-dihydroindol-5-yl)amino]-2-cyanoprop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

299.12698 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.134256 173.7
[M+Na]+ 322.116198 181.4
[M-H]- 298.119704 175.4
[M+NH4]+ 317.160803 187.9
[M+K]+ 338.090138 176.8
[M+H-H2O]+ 282.124240 159.6
[M+HCOO]- 344.125181 189.5
[M+CH3COO]- 358.140831 215.2
[M+Na-2H]- 320.101646 173.1
[M]+ 299.12643142 169.2
[M]- 299.12752858 169.2
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.