CID 1851468

497921-99-0

Structural Information

Molecular Formula
C17H16N4O2S
SMILES
CCOC1=CC=CC(=C1)C2=NNC(=S)N2/N=C/C=C/C3=CC=CO3
InChI
InChI=1S/C17H16N4O2S/c1-2-22-15-7-3-6-13(12-15)16-19-20-17(24)21(16)18-10-4-8-14-9-5-11-23-14/h3-12H,2H2,1H3,(H,20,24)/b8-4+,18-10+
InChIKey
WKEWHCITQNDFLY-HGBXGJOCSA-N
Compound name
3-(3-ethoxyphenyl)-4-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

340.0994 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.10668 179.1
[M+Na]+ 363.08862 190.4
[M-H]- 339.09212 187.5
[M+NH4]+ 358.13322 191.7
[M+K]+ 379.06256 184.6
[M+H-H2O]+ 323.09666 170.5
[M+HCOO]- 385.09760 199.5
[M+CH3COO]- 399.11325 190.9
[M+Na-2H]- 361.07407 179.1
[M]+ 340.09885 185.3
[M]- 340.09995 185.3
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.