CID 3075655

Ethyl 4-((butylamino)carbonyl)-alpha-cyano-2-quinolineacetate

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]+ 340.16558 183.7
[M+Na]+ 362.14752 190.7
[M-H]- 338.15102 184.9
[M+NH4]+ 357.19212 194.7
[M+K]+ 378.12146 186.0
[M+H-H2O]+ 322.15556 168.6
[M+HCOO]- 384.15650 198.9
[M+CH3COO]- 398.17215 224.3
[M+Na-2H]- 360.13297 184.7
[M]+ 339.15775 181.3
[M]- 339.15885 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.