CID 3075656

Ethyl alpha-cyano-4-(1-piperidinylcarbonyl)-2-quinolineacetate

Structural Information

Molecular Formula
C20H21N3O3
SMILES
CCOC(=O)C(C#N)C1=NC2=CC=CC=C2C(=C1)C(=O)N3CCCCC3
InChI
InChI=1S/C20H21N3O3/c1-2-26-20(25)16(13-21)18-12-15(14-8-4-5-9-17(14)22-18)19(24)23-10-6-3-7-11-23/h4-5,8-9,12,16H,2-3,6-7,10-11H2,1H3
InChIKey
HPHZSQDAPRADKK-UHFFFAOYSA-N
Compound name
ethyl 2-cyano-2-[4-(piperidine-1-carbonyl)quinolin-2-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

351.1583 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.16558 183.7
[M+Na]+ 374.14752 189.7
[M-H]- 350.15102 185.2
[M+NH4]+ 369.19212 192.4
[M+K]+ 390.12146 183.3
[M+H-H2O]+ 334.15556 167.1
[M+HCOO]- 396.15650 193.6
[M+CH3COO]- 410.17215 222.2
[M+Na-2H]- 372.13297 183.6
[M]+ 351.15775 176.3
[M]- 351.15885 176.3
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.