CID 508984

2-thiophenecarboxamide, n-[(1s)-2-[[[1-[(3,4-dichlorophenyl)methyl]-4-piperidinyl]methyl]amino]-1-methyl-2-oxoethyl]-

Structural Information

Molecular Formula
C21H25Cl2N3O2S
SMILES
C[C@@H](C(=O)NCC1CCN(CC1)CC2=CC(=C(C=C2)Cl)Cl)NC(=O)C3=CC=CS3
InChI
InChI=1S/C21H25Cl2N3O2S/c1-14(25-21(28)19-3-2-10-29-19)20(27)24-12-15-6-8-26(9-7-15)13-16-4-5-17(22)18(23)11-16/h2-5,10-11,14-15H,6-9,12-13H2,1H3,(H,24,27)(H,25,28)/t14-/m0/s1
InChIKey
CLGMVPHLDDTSRZ-AWEZNQCLSA-N
Compound name
N-[(2S)-1-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

453.10446 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.11174 205.5
[M+Na]+ 476.09368 209.0
[M-H]- 452.09718 212.4
[M+NH4]+ 471.13828 215.8
[M+K]+ 492.06762 202.1
[M+H-H2O]+ 436.10172 198.0
[M+HCOO]- 498.10266 209.5
[M+CH3COO]- 512.11831 230.4
[M+Na-2H]- 474.07913 199.8
[M]+ 453.10391 207.1
[M]- 453.10501 207.1
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.