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]+ 329.086676 174.3
[M+Na]+ 351.068618 185.9
[M-H]- 327.072124 181.6
[M+NH4]+ 346.113223 187.3
[M+K]+ 367.042558 179.8
[M+H-H2O]+ 311.076660 165.1
[M+HCOO]- 373.077601 192.7
[M+CH3COO]- 387.093251 186.0
[M+Na-2H]- 349.054066 173.1
[M]+ 328.07885142 177.4
[M]- 328.07994858 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.