CID 767255

2-{[5-(2,4-dichlorophenyl)-4-ethyl-4h-1,2,4-triazol-3-yl]sulfanyl}acetic acid

Structural Information

Molecular Formula
C12H11Cl2N3O2S
SMILES
CCN1C(=NN=C1SCC(=O)O)C2=C(C=C(C=C2)Cl)Cl
InChI
InChI=1S/C12H11Cl2N3O2S/c1-2-17-11(8-4-3-7(13)5-9(8)14)15-16-12(17)20-6-10(18)19/h3-5H,2,6H2,1H3,(H,18,19)
InChIKey
MMEQDLUEWRRHGK-UHFFFAOYSA-N
Compound name
2-[[5-(2,4-dichlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.9949 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.00218 172.7
[M+Na]+ 353.98412 186.6
[M+NH4]+ 349.02872 179.5
[M+K]+ 369.95806 179.5
[M-H]- 329.98762 173.7
[M+Na-2H]- 351.96957 177.6
[M]+ 330.99435 175.9
[M]- 330.99545 175.9
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.