CID 3072002

139617-46-2

Structural Information

Molecular Formula
C22H25N3OS
SMILES
CC(=O)C1=NN(C(S1)(CC2=CC=CC=C2)N3CCCCC3)C4=CC=CC=C4
InChI
InChI=1S/C22H25N3OS/c1-18(26)21-23-25(20-13-7-3-8-14-20)22(27-21,24-15-9-4-10-16-24)17-19-11-5-2-6-12-19/h2-3,5-8,11-14H,4,9-10,15-17H2,1H3
InChIKey
ZGVLCQSILMLAAX-UHFFFAOYSA-N
Compound name
1-(5-benzyl-4-phenyl-5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

379.17184 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.17912 188.9
[M+Na]+ 402.16106 202.4
[M+NH4]+ 397.20566 198.4
[M+K]+ 418.13500 192.0
[M-H]- 378.16456 195.5
[M+Na-2H]- 400.14651 199.8
[M]+ 379.17129 193.4
[M]- 379.17239 193.4
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.