CID 508781

3-thiophenecarboxamide, n-[1-[[[[1-[(4-chlorophenyl)methyl]-4-piperidinyl]methyl]amino]carbonyl]-2-methylpropyl]-5-nitro-

Structural Information

Molecular Formula
C23H29ClN4O4S
SMILES
CC(C)C(C(=O)NCC1CCN(CC1)CC2=CC=C(C=C2)Cl)NC(=O)C3=CSC(=C3)[N+](=O)[O-]
InChI
InChI=1S/C23H29ClN4O4S/c1-15(2)21(26-22(29)18-11-20(28(31)32)33-14-18)23(30)25-12-16-7-9-27(10-8-16)13-17-3-5-19(24)6-4-17/h3-6,11,14-16,21H,7-10,12-13H2,1-2H3,(H,25,30)(H,26,29)
InChIKey
RCFCJAZLXAUMCK-UHFFFAOYSA-N
Compound name
N-[1-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-3-methyl-1-oxobutan-2-yl]-5-nitrothiophene-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

492.1598 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.16708 214.8
[M+Na]+ 515.14902 213.4
[M-H]- 491.15252 221.3
[M+NH4]+ 510.19362 221.0
[M+K]+ 531.12296 204.6
[M+H-H2O]+ 475.15706 210.6
[M+HCOO]- 537.15800 222.7
[M+CH3COO]- 551.17365 233.9
[M+Na-2H]- 513.13447 210.8
[M]+ 492.15925 212.9
[M]- 492.16035 212.9
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.