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]+ 353.204606 193.2
[M+Na]+ 375.186548 200.7
[M-H]- 351.190054 199.1
[M+NH4]+ 370.231153 205.6
[M+K]+ 391.160488 192.6
[M+H-H2O]+ 335.194590 178.2
[M+HCOO]- 397.195531 202.3
[M+CH3COO]- 411.211181 221.5
[M+Na-2H]- 373.171996 190.2
[M]+ 352.19678142 187.1
[M]- 352.19787858 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.