CID 9616947

575460-13-8

Structural Information

Molecular Formula

C₁₆H₁₃FN₄OS

SMILES

C/C(=C\C1=CC=CO1)/C=N/N2C(=NNC2=S)C3=CC=CC=C3F

InChI

InChI=1S/C16H13FN4OS/c1-11(9-12-5-4-8-22-12)10-18-21-15(19-20-16(21)23)13-6-2-3-7-14(13)17/h2-10H,1H3,(H,20,23)/b11-9+,18-10+

InChIKey

OPEMMZTXERAWRX-SLCIPMMZSA-N

Compound name

3-(2-fluorophenyl)-4-[(E)-[(E)-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

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]+	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

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.