CID 1984591

578761-77-0

Structural Information

Molecular Formula
C20H24N4OS2
SMILES
CCN1C(=NN=C1SCC(=O)NC2=CC=CC=C2C(C)(C)C)C3=CC=CS3
InChI
InChI=1S/C20H24N4OS2/c1-5-24-18(16-11-8-12-26-16)22-23-19(24)27-13-17(25)21-15-10-7-6-9-14(15)20(2,3)4/h6-12H,5,13H2,1-4H3,(H,21,25)
InChIKey
IJDACLXTOXSBPT-UHFFFAOYSA-N
Compound name
N-(2-tert-butylphenyl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.13916 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.14644 195.9
[M+Na]+ 423.12838 205.8
[M-H]- 399.13188 203.4
[M+NH4]+ 418.17298 208.1
[M+K]+ 439.10232 199.1
[M+H-H2O]+ 383.13642 188.3
[M+HCOO]- 445.13736 207.9
[M+CH3COO]- 459.15301 220.3
[M+Na-2H]- 421.11383 192.9
[M]+ 400.13861 202.6
[M]- 400.13971 202.6
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.