CID 9620570

467244-92-4

Structural Information

Molecular Formula

C₁₂H₉F₃N₄O₂S

SMILES

COC(=O)C1=CC=C(C=C1)/C=N/N2C(=NNC2=S)C(F)(F)F

InChI

InChI=1S/C12H9F3N4O2S/c1-21-9(20)8-4-2-7(3-5-8)6-16-19-10(12(13,14)15)17-18-11(19)22/h2-6H,1H3,(H,18,22)/b16-6+

InChIKey

LCMPIEWDGIEKAF-OMCISZLKSA-N

Compound name

methyl 4-[(E)-[5-sulfanylidene-3-(trifluoromethyl)-1H-1,2,4-triazol-4-yl]iminomethyl]benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 330.03983 Da
Monoisotopic Mass: 2.6
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]+	331.047106	169.1
[M+Na]+	353.029048	179.8
[M-H]-	329.032554	169.3
[M+NH4]+	348.073653	181.4
[M+K]+	369.002988	173.9
[M+H-H2O]+	313.037090	158.5
[M+HCOO]-	375.038031	182.2
[M+CH3COO]-	389.053681	205.1
[M+Na-2H]-	351.014496	169.2
[M]+	330.03928142	168.7
[M]-	330.04037858	168.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.