CID 16073057

Chembl214098

Structural Information

Molecular Formula
C16H22N4OS
SMILES
CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC(C)(C)C)C
InChI
InChI=1S/C16H22N4OS/c1-11-6-8-13(9-7-11)20-12(2)18-19-15(20)22-10-14(21)17-16(3,4)5/h6-9H,10H2,1-5H3,(H,17,21)
InChIKey
HLHHHKAKVMPXSY-UHFFFAOYSA-N
Compound name
N-tert-butyl-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

318.15143 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.15871 177.8
[M+Na]+ 341.14065 186.4
[M-H]- 317.14415 181.5
[M+NH4]+ 336.18525 191.1
[M+K]+ 357.11459 181.7
[M+H-H2O]+ 301.14869 169.5
[M+HCOO]- 363.14963 192.3
[M+CH3COO]- 377.16528 209.0
[M+Na-2H]- 339.12610 177.4
[M]+ 318.15088 182.2
[M]- 318.15198 182.2
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.