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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.18458 196.9
[M+Na]+ 424.16652 199.7
[M-H]- 400.17002 204.2
[M+NH4]+ 419.21112 207.0
[M+K]+ 440.14046 196.4
[M+H-H2O]+ 384.17456 186.8
[M+HCOO]- 446.17550 209.7
[M+CH3COO]- 460.19115 223.9
[M+Na-2H]- 422.15197 192.4
[M]+ 401.17675 198.6
[M]- 401.17785 198.6
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.