CID 7862578

Chembl387091

Structural Information

Molecular Formula
C19H20N4OS2
SMILES
CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=CC=CC=C3SC)C
InChI
InChI=1S/C19H20N4OS2/c1-13-8-10-15(11-9-13)23-14(2)21-22-19(23)26-12-18(24)20-16-6-4-5-7-17(16)25-3/h4-11H,12H2,1-3H3,(H,20,24)
InChIKey
MUQIQRINUCWAMO-UHFFFAOYSA-N
Compound name
2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

384.10785 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.11513 187.5
[M+Na]+ 407.09707 197.1
[M-H]- 383.10057 194.0
[M+NH4]+ 402.14167 198.2
[M+K]+ 423.07101 189.1
[M+H-H2O]+ 367.10511 178.7
[M+HCOO]- 429.10605 198.8
[M+CH3COO]- 443.12170 197.0
[M+Na-2H]- 405.08252 185.3
[M]+ 384.10730 192.2
[M]- 384.10840 192.2
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.