CID 3075655

194713-19-4

Structural Information

Molecular Formula
C19H21N3O3
SMILES
CCCCNC(=O)C1=CC(=NC2=CC=CC=C21)C(C#N)C(=O)OCC
InChI
InChI=1S/C19H21N3O3/c1-3-5-10-21-18(23)14-11-17(15(12-20)19(24)25-4-2)22-16-9-7-6-8-13(14)16/h6-9,11,15H,3-5,10H2,1-2H3,(H,21,23)
InChIKey
XDQKGGAWSJWYLH-UHFFFAOYSA-N
Compound name
ethyl 2-[4-(butylcarbamoyl)quinolin-2-yl]-2-cyanoacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

339.1583 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.165576 183.7
[M+Na]+ 362.147518 190.7
[M-H]- 338.151024 184.9
[M+NH4]+ 357.192123 194.7
[M+K]+ 378.121458 186.0
[M+H-H2O]+ 322.155560 168.6
[M+HCOO]- 384.156501 198.9
[M+CH3COO]- 398.172151 224.3
[M+Na-2H]- 360.132966 184.7
[M]+ 339.15775142 181.3
[M]- 339.15884858 181.3
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.