CID 122115

Rsd-921

Structural Information

Molecular Formula
C21H28N2OS
SMILES
CN([C@@H]1CCCC[C@H]1N2CCCC2)C(=O)CC3=C4C=CSC4=CC=C3
InChI
InChI=1S/C21H28N2OS/c1-22(18-8-2-3-9-19(18)23-12-4-5-13-23)21(24)15-16-7-6-10-20-17(16)11-14-25-20/h6-7,10-11,14,18-19H,2-5,8-9,12-13,15H2,1H3/t18-,19-/m1/s1
InChIKey
SYHJZCCNQDFHJQ-RTBURBONSA-N
Compound name
2-(1-benzothiophen-4-yl)-N-methyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

50
References

81
Patents

356.19223 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.19951 187.1
[M+Na]+ 379.18145 190.9
[M-H]- 355.18495 196.8
[M+NH4]+ 374.22605 203.6
[M+K]+ 395.15539 186.9
[M+H-H2O]+ 339.18949 179.1
[M+HCOO]- 401.19043 201.1
[M+CH3COO]- 415.20608 196.5
[M+Na-2H]- 377.16690 182.4
[M]+ 356.19168 185.6
[M]- 356.19278 185.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe