CID 3074348

Methyl 4-((1-oxopropyl)phenylamino)-1-(2-(4-thiazolyl)ethyl)-3-piperidinecarboxylate

Structural Information

Molecular Formula

C₂₁H₂₇N₃O₃S

SMILES

CCC(=O)N(C1CCN(CC1C(=O)OC)CCC2=CSC=N2)C3=CC=CC=C3

InChI

InChI=1S/C21H27N3O3S/c1-3-20(25)24(17-7-5-4-6-8-17)19-10-12-23(13-18(19)21(26)27-2)11-9-16-14-28-15-22-16/h4-8,14-15,18-19H,3,9-13H2,1-2H3

InChIKey

CEUPBXDBNBQGGN-UHFFFAOYSA-N

Compound name

methyl 4-(N-propanoylanilino)-1-[2-(1,3-thiazol-4-yl)ethyl]piperidine-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 401.1773 Da
Monoisotopic Mass: 2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	402.184576	196.9
[M+Na]+	424.166518	199.7
[M-H]-	400.170024	204.2
[M+NH4]+	419.211123	207.0
[M+K]+	440.140458	196.4
[M+H-H2O]+	384.174560	186.8
[M+HCOO]-	446.175501	209.7
[M+CH3COO]-	460.191151	223.9
[M+Na-2H]-	422.151966	192.4
[M]+	401.17675142	198.6
[M]-	401.17784858	198.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.