CID 16073059

Chembl210183

Structural Information

Molecular Formula
C17H22N4OS
SMILES
CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)N3CCCCC3)C
InChI
InChI=1S/C17H22N4OS/c1-13-6-8-15(9-7-13)21-14(2)18-19-17(21)23-12-16(22)20-10-4-3-5-11-20/h6-9H,3-5,10-12H2,1-2H3
InChIKey
DMVGPIMCOMFMBA-UHFFFAOYSA-N
Compound name
2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

330.15143 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.15871 178.9
[M+Na]+ 353.14065 186.0
[M-H]- 329.14415 183.2
[M+NH4]+ 348.18525 189.7
[M+K]+ 369.11459 180.5
[M+H-H2O]+ 313.14869 168.8
[M+HCOO]- 375.14963 189.5
[M+CH3COO]- 389.16528 187.9
[M+Na-2H]- 351.12610 175.7
[M]+ 330.15088 178.7
[M]- 330.15198 178.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.