CID 3060187

Brn 5352207

Structural Information

Molecular Formula
C13H15N3O5S
SMILES
COC1=CC(=CC(=C1OC)OC)C2=NC(=NN2)SCC(=O)O
InChI
InChI=1S/C13H15N3O5S/c1-19-8-4-7(5-9(20-2)11(8)21-3)12-14-13(16-15-12)22-6-10(17)18/h4-5H,6H2,1-3H3,(H,17,18)(H,14,15,16)
InChIKey
IJKVCIZBPFDIKY-UHFFFAOYSA-N
Compound name
2-[[5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

325.07324 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.080516 170.9
[M+Na]+ 348.062458 179.9
[M-H]- 324.065964 172.2
[M+NH4]+ 343.107063 182.2
[M+K]+ 364.036398 176.2
[M+H-H2O]+ 308.070500 163.0
[M+HCOO]- 370.071441 184.6
[M+CH3COO]- 384.087091 201.1
[M+Na-2H]- 346.047906 169.6
[M]+ 325.07269142 177.8
[M]- 325.07378858 177.8
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