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]+ 374.20226 189.2
[M+Na]+ 396.18420 190.9
[M-H]- 372.18770 196.2
[M+NH4]+ 391.22880 202.8
[M+K]+ 412.15814 181.6
[M+H-H2O]+ 356.19224 183.6
[M+HCOO]- 418.19318 200.5
[M+CH3COO]- 432.20883 207.9
[M+Na-2H]- 394.16965 191.5
[M]+ 373.19443 185.7
[M]- 373.19553 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.