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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	389.107796	189.2
[M+Na]+	411.089738	200.4
[M-H]-	387.093244	195.4
[M+NH4]+	406.134343	199.3
[M+K]+	427.063678	193.6
[M+H-H2O]+	371.097780	178.5
[M+HCOO]-	433.098721	206.3
[M+CH3COO]-	447.114371	220.1
[M+Na-2H]-	409.075186	187.9
[M]+	388.09997142	195.0
[M]-	388.10106858	195.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.