CID 949675

385787-69-9

Structural Information

Molecular Formula
C17H15N3OS2
SMILES
C=CCN1C(=NN=C1SCC(=O)C2=CC=CC=C2)C3=CC=CS3
InChI
InChI=1S/C17H15N3OS2/c1-2-10-20-16(15-9-6-11-22-15)18-19-17(20)23-12-14(21)13-7-4-3-5-8-13/h2-9,11H,1,10,12H2
InChIKey
WXBKHOYDZAUSRM-UHFFFAOYSA-N
Compound name
1-phenyl-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

341.06564 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.07292 177.5
[M+Na]+ 364.05486 189.1
[M-H]- 340.05836 185.1
[M+NH4]+ 359.09946 192.1
[M+K]+ 380.02880 182.2
[M+H-H2O]+ 324.06290 170.1
[M+HCOO]- 386.06384 191.4
[M+CH3COO]- 400.07949 189.0
[M+Na-2H]- 362.04031 174.2
[M]+ 341.06509 183.7
[M]- 341.06619 183.7
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.