CID 704537

5-(furan-2-yl)-4-(4-methoxyphenyl)-4h-1,2,4-triazole-3-thiol

Structural Information

Molecular Formula
C13H11N3O2S
SMILES
COC1=CC=C(C=C1)N2C(=NNC2=S)C3=CC=CO3
InChI
InChI=1S/C13H11N3O2S/c1-17-10-6-4-9(5-7-10)16-12(14-15-13(16)19)11-3-2-8-18-11/h2-8H,1H3,(H,15,19)
InChIKey
IUUXUQJNQPJBCJ-UHFFFAOYSA-N
Compound name
3-(furan-2-yl)-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

5
Patents

273.0572 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.06448 157.9
[M+Na]+ 296.04642 170.9
[M-H]- 272.04992 165.6
[M+NH4]+ 291.09102 173.0
[M+K]+ 312.02036 166.5
[M+H-H2O]+ 256.05446 150.7
[M+HCOO]- 318.05540 176.8
[M+CH3COO]- 332.07105 171.4
[M+Na-2H]- 294.03187 158.8
[M]+ 273.05665 163.3
[M]- 273.05775 163.3
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

patents stripe