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]+ 326.08052 170.9
[M+Na]+ 348.06246 179.9
[M-H]- 324.06596 172.2
[M+NH4]+ 343.10706 182.2
[M+K]+ 364.03640 176.2
[M+H-H2O]+ 308.07050 163.0
[M+HCOO]- 370.07144 184.6
[M+CH3COO]- 384.08709 201.1
[M+Na-2H]- 346.04791 169.6
[M]+ 325.07269 177.8
[M]- 325.07379 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