CID 139595082

Carfentrazone-despropionate-dicarboxylic acid

Structural Information

Molecular Formula

C₁₁H₅ClF₃N₃O₅

SMILES

C1=C(C(=CC(=C1N2C(=O)N(C(=N2)C(=O)O)C(F)F)F)Cl)C(=O)O

InChI

InChI=1S/C11H5ClF3N3O5/c12-4-2-5(13)6(1-3(4)8(19)20)18-11(23)17(10(14)15)7(16-18)9(21)22/h1-2,10H,(H,19,20)(H,21,22)

InChIKey

GKGIOJSUVPVSSK-UHFFFAOYSA-N

Compound name

1-(5-carboxy-4-chloro-2-fluorophenyl)-4-(difluoromethyl)-5-oxo-1,2,4-triazole-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 0
References: 0
Patents: 350.98697 Da
Monoisotopic Mass: 2.3
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]+	351.994246	161.8
[M+Na]+	373.976188	174.1
[M-H]-	349.979694	160.3
[M+NH4]+	369.020793	172.4
[M+K]+	389.950128	169.0
[M+H-H2O]+	333.984230	152.5
[M+HCOO]-	395.985171	171.9
[M+CH3COO]-	410.000821	206.5
[M+Na-2H]-	371.961636	158.9
[M]+	350.98642142	163.0
[M]-	350.98751858	163.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.