CID 794139

313251-00-2

Structural Information

Molecular Formula
C13H11Cl2N3O2S
SMILES
C=CCN1C(=NN=C1SCC(=O)O)C2=C(C=C(C=C2)Cl)Cl
InChI
InChI=1S/C13H11Cl2N3O2S/c1-2-5-18-12(9-4-3-8(14)6-10(9)15)16-17-13(18)21-7-11(19)20/h2-4,6H,1,5,7H2,(H,19,20)
InChIKey
MCNRFGROPNGFLL-UHFFFAOYSA-N
Compound name
2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

342.9949 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.00218 176.5
[M+Na]+ 365.98412 190.3
[M+NH4]+ 361.02872 182.9
[M+K]+ 381.95806 182.8
[M-H]- 341.98762 177.2
[M+Na-2H]- 363.96957 181.1
[M]+ 342.99435 179.5
[M]- 342.99545 179.5
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.