CID 9557747

587007-03-2

Structural Information

Molecular Formula
C14H11FN4OS
SMILES
CC1=CC=C(O1)/C=N/N2C(=NNC2=S)C3=CC=C(C=C3)F
InChI
InChI=1S/C14H11FN4OS/c1-9-2-7-12(20-9)8-16-19-13(17-18-14(19)21)10-3-5-11(15)6-4-10/h2-8H,1H3,(H,18,21)/b16-8+
InChIKey
YPTYWUWKZKEODZ-LZYBPNLTSA-N
Compound name
3-(4-fluorophenyl)-4-[(E)-(5-methylfuran-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

302.06375 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.07103 165.5
[M+Na]+ 325.05297 179.0
[M-H]- 301.05647 173.4
[M+NH4]+ 320.09757 180.1
[M+K]+ 341.02691 173.3
[M+H-H2O]+ 285.06101 156.9
[M+HCOO]- 347.06195 185.4
[M+CH3COO]- 361.07760 178.6
[M+Na-2H]- 323.03842 165.6
[M]+ 302.06320 169.7
[M]- 302.06430 169.7
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.