CID 3049321

64647-38-7

Structural Information

Molecular Formula
C22H28N2S
SMILES
CC1CCCC(N1CCC(CC2=CC=CC=C2)(C#N)C3=CC=CS3)C
InChI
InChI=1S/C22H28N2S/c1-18-8-6-9-19(2)24(18)14-13-22(17-23,21-12-7-15-25-21)16-20-10-4-3-5-11-20/h3-5,7,10-12,15,18-19H,6,8-9,13-14,16H2,1-2H3
InChIKey
RYKRAGPQCVHBPW-UHFFFAOYSA-N
Compound name
2-benzyl-4-(2,6-dimethylpiperidin-1-yl)-2-thiophen-2-ylbutanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.19733 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.20461 193.2
[M+Na]+ 375.18655 200.7
[M-H]- 351.19005 199.1
[M+NH4]+ 370.23115 205.6
[M+K]+ 391.16049 192.6
[M+H-H2O]+ 335.19459 178.2
[M+HCOO]- 397.19553 202.3
[M+CH3COO]- 411.21118 221.5
[M+Na-2H]- 373.17200 190.2
[M]+ 352.19678 187.1
[M]- 352.19788 187.1
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.