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 177.2
[M+Na]+ 369.06280 189.4
[M-H]- 345.06630 185.3
[M+NH4]+ 364.10740 189.1
[M+K]+ 385.03674 185.0
[M+H-H2O]+ 329.07084 169.5
[M+HCOO]- 391.07178 196.8
[M+CH3COO]- 405.08743 189.3
[M+Na-2H]- 367.04825 176.9
[M]+ 346.07303 185.2
[M]- 346.07413 185.2
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.