CID 6859151

5-(4-f-ph)-4-((3-(2-furyl)-2-me-2-propenylidene)amino)-4h-1,2,4-triazole-3-thiol

Structural Information

Molecular Formula
C16H13FN4OS
SMILES
C/C(=C/C1=CC=CO1)/C=N/N2C(=NNC2=S)C3=CC=C(C=C3)F
InChI
InChI=1S/C16H13FN4OS/c1-11(9-14-3-2-8-22-14)10-18-21-15(19-20-16(21)23)12-4-6-13(17)7-5-12/h2-10H,1H3,(H,20,23)/b11-9-,18-10+
InChIKey
SCWINNPUTGVCOJ-GWNMMOMOSA-N
Compound name
3-(4-fluorophenyl)-4-[(E)-[(Z)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.0794 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.08668 174.3
[M+Na]+ 351.06862 185.9
[M-H]- 327.07212 181.6
[M+NH4]+ 346.11322 187.3
[M+K]+ 367.04256 179.8
[M+H-H2O]+ 311.07666 165.1
[M+HCOO]- 373.07760 192.7
[M+CH3COO]- 387.09325 186.0
[M+Na-2H]- 349.05407 173.1
[M]+ 328.07885 177.4
[M]- 328.07995 177.4
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.