CID 135630177

478253-75-7

Structural Information

Molecular Formula
C15H14N4O4S
SMILES
COC1=CC(=CC(=C1O)OC)/C=N/N2C(=NNC2=S)C3=CC=CO3
InChI
InChI=1S/C15H14N4O4S/c1-21-11-6-9(7-12(22-2)13(11)20)8-16-19-14(17-18-15(19)24)10-4-3-5-23-10/h3-8,20H,1-2H3,(H,18,24)/b16-8+
InChIKey
CZBACVXZWLYUEQ-LZYBPNLTSA-N
Compound name
3-(furan-2-yl)-4-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.07358 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.08086 179.3
[M+Na]+ 369.06280 192.2
[M+NH4]+ 364.10740 184.4
[M+K]+ 385.03674 189.0
[M-H]- 345.06630 183.3
[M+Na-2H]- 367.04825 185.1
[M]+ 346.07303 182.5
[M]- 346.07413 182.5
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.