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 171.6
[M+Na]+ 365.98412 182.9
[M-H]- 341.98762 173.7
[M+NH4]+ 361.02872 184.6
[M+K]+ 381.95806 175.4
[M+H-H2O]+ 325.99216 164.8
[M+HCOO]- 387.99310 176.6
[M+CH3COO]- 402.00875 204.1
[M+Na-2H]- 363.96957 169.0
[M]+ 342.99435 178.0
[M]- 342.99545 178.0
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.