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 167.6
[M+Na]+ 353.98412 179.0
[M-H]- 329.98762 169.8
[M+NH4]+ 349.02872 181.1
[M+K]+ 369.95806 172.3
[M+H-H2O]+ 313.99216 160.9
[M+HCOO]- 375.99310 172.7
[M+CH3COO]- 390.00875 202.0
[M+Na-2H]- 351.96957 165.5
[M]+ 330.99435 174.3
[M]- 330.99545 174.3
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.