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 191.0
[M+Na]+ 402.16106 196.1
[M-H]- 378.16456 198.7
[M+NH4]+ 397.20566 202.0
[M+K]+ 418.13500 189.8
[M+H-H2O]+ 362.16910 179.9
[M+HCOO]- 424.17004 201.3
[M+CH3COO]- 438.18569 198.9
[M+Na-2H]- 400.14651 188.8
[M]+ 379.17129 187.8
[M]- 379.17239 187.8
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.