CID 16301115

Chembl219769

Structural Information

Molecular Formula
C24H29N5OS
SMILES
CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3CCN(CC3)CC4=CC=CC=C4)C
InChI
InChI=1S/C24H29N5OS/c1-18-8-10-22(11-9-18)29-19(2)26-27-24(29)31-17-23(30)25-21-12-14-28(15-13-21)16-20-6-4-3-5-7-20/h3-11,21H,12-17H2,1-2H3,(H,25,30)
InChIKey
WJABKWBLECVSTB-UHFFFAOYSA-N
Compound name
N-(1-benzylpiperidin-4-yl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

435.2093 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.21658 205.4
[M+Na]+ 458.19852 210.5
[M-H]- 434.20202 212.2
[M+NH4]+ 453.24312 211.1
[M+K]+ 474.17246 202.6
[M+H-H2O]+ 418.20656 193.4
[M+HCOO]- 480.20750 215.9
[M+CH3COO]- 494.22315 212.0
[M+Na-2H]- 456.18397 201.7
[M]+ 435.20875 204.5
[M]- 435.20985 204.5
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.