CID 3049322

64647-41-2

Structural Information

Molecular Formula
C21H26N2S
SMILES
CC1CCN(CC1)CCC(CC2=CC=CC=C2)(C#N)C3=CC=CS3
InChI
InChI=1S/C21H26N2S/c1-18-9-12-23(13-10-18)14-11-21(17-22,20-8-5-15-24-20)16-19-6-3-2-4-7-19/h2-8,15,18H,9-14,16H2,1H3
InChIKey
NFKOCTFNWDTGHS-UHFFFAOYSA-N
Compound name
2-benzyl-4-(4-methylpiperidin-1-yl)-2-thiophen-2-ylbutanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

338.18167 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.18895 189.4
[M+Na]+ 361.17089 196.6
[M-H]- 337.17439 195.1
[M+NH4]+ 356.21549 202.1
[M+K]+ 377.14483 188.6
[M+H-H2O]+ 321.17893 174.3
[M+HCOO]- 383.17987 198.8
[M+CH3COO]- 397.19552 196.9
[M+Na-2H]- 359.15634 187.4
[M]+ 338.18112 182.7
[M]- 338.18222 182.7
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.