CID 213296

Fc 117

Structural Information

Molecular Formula
C21H29N2O2S
SMILES
CN(CC[N+]1(CCCCC1)C)C(=O)C(C2=CC=CC=C2)(C3=CC=CS3)O
InChI
InChI=1S/C21H29N2O2S/c1-22(13-16-23(2)14-7-4-8-15-23)20(24)21(25,19-12-9-17-26-19)18-10-5-3-6-11-18/h3,5-6,9-12,17,25H,4,7-8,13-16H2,1-2H3/q+1
InChIKey
PLTLFIHVPVLRTI-UHFFFAOYSA-N
Compound name
2-hydroxy-N-methyl-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-2-phenyl-2-thiophen-2-ylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

373.19498 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.202256 189.2
[M+Na]+ 396.184198 190.9
[M-H]- 372.187704 196.2
[M+NH4]+ 391.228803 202.8
[M+K]+ 412.158138 181.6
[M+H-H2O]+ 356.192240 183.6
[M+HCOO]- 418.193181 200.5
[M+CH3COO]- 432.208831 207.9
[M+Na-2H]- 394.169646 191.5
[M]+ 373.19443142 185.7
[M]- 373.19552858 185.7
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.