CID 3689435

618880-01-6

Structural Information

Molecular Formula
C16H13Cl2N3OS
SMILES
C=CCN1C(=NN=C1SCC2=CC(=C(C=C2)Cl)Cl)C3=CC=CO3
InChI
InChI=1S/C16H13Cl2N3OS/c1-2-7-21-15(14-4-3-8-22-14)19-20-16(21)23-10-11-5-6-12(17)13(18)9-11/h2-6,8-9H,1,7,10H2
InChIKey
SILVAPRIMHJLJO-UHFFFAOYSA-N
Compound name
3-[(3,4-dichlorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

365.01562 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.02290 183.1
[M+Na]+ 388.00484 200.0
[M+NH4]+ 383.04944 191.1
[M+K]+ 403.97878 192.0
[M-H]- 364.00834 188.6
[M+Na-2H]- 385.99029 190.7
[M]+ 365.01507 188.3
[M]- 365.01617 188.3
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.