CID 2048742

618413-21-1

Structural Information

Molecular Formula
C15H13Cl2N3OS
SMILES
CCN1C(=NN=C1SCC2=C(C=CC=C2Cl)Cl)C3=CC=CO3
InChI
InChI=1S/C15H13Cl2N3OS/c1-2-20-14(13-7-4-8-21-13)18-19-15(20)22-9-10-11(16)5-3-6-12(10)17/h3-8H,2,9H2,1H3
InChIKey
FRZGDMHWDSDMHJ-UHFFFAOYSA-N
Compound name
3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(furan-2-yl)-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

353.01562 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.02290 178.5
[M+Na]+ 376.00484 192.1
[M-H]- 352.00834 186.2
[M+NH4]+ 371.04944 192.4
[M+K]+ 391.97878 186.0
[M+H-H2O]+ 336.01288 170.6
[M+HCOO]- 398.01382 187.4
[M+CH3COO]- 412.02947 190.5
[M+Na-2H]- 373.99029 176.2
[M]+ 353.01507 188.3
[M]- 353.01617 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

patents stripe