CID 9558467

585558-79-8

Structural Information

Molecular Formula
C18H17FN4O3S
SMILES
COC1=CC(=CC(=C1OC)OC)/C=N/N2C(=NNC2=S)C3=CC=CC=C3F
InChI
InChI=1S/C18H17FN4O3S/c1-24-14-8-11(9-15(25-2)16(14)26-3)10-20-23-17(21-22-18(23)27)12-6-4-5-7-13(12)19/h4-10H,1-3H3,(H,22,27)/b20-10+
InChIKey
JVVVOOKIQAPZSZ-KEBDBYFISA-N
Compound name
3-(2-fluorophenyl)-4-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

388.10052 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.10780 189.2
[M+Na]+ 411.08974 200.4
[M-H]- 387.09324 195.4
[M+NH4]+ 406.13434 199.3
[M+K]+ 427.06368 193.6
[M+H-H2O]+ 371.09778 178.5
[M+HCOO]- 433.09872 206.3
[M+CH3COO]- 447.11437 220.1
[M+Na-2H]- 409.07519 187.9
[M]+ 388.09997 195.0
[M]- 388.10107 195.0
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.