CID 937612

577964-09-1

Structural Information

Molecular Formula
C16H14ClN3S2
SMILES
C=CCN1C(=NN=C1SCC2=CC(=CC=C2)Cl)C3=CC=CS3
InChI
InChI=1S/C16H14ClN3S2/c1-2-8-20-15(14-7-4-9-21-14)18-19-16(20)22-11-12-5-3-6-13(17)10-12/h2-7,9-10H,1,8,11H2
InChIKey
YADDHXHFBAKIHI-UHFFFAOYSA-N
Compound name
3-[(3-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

347.03177 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.03905 177.6
[M+Na]+ 370.02099 193.1
[M+NH4]+ 365.06559 186.5
[M+K]+ 385.99493 183.1
[M-H]- 346.02449 182.7
[M+Na-2H]- 368.00644 185.6
[M]+ 347.03122 182.6
[M]- 347.03232 182.6
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.