CID 146033611

Dtxsid101028268

Structural Information

Molecular Formula

C₉H₉F₃N₄O₃S

SMILES

C1=CC=C(C(=C1)C(F)(F)F)S(=O)(=O)NC(=O)N=C(N)N

InChI

InChI=1S/C9H9F3N4O3S/c10-9(11,12)5-3-1-2-4-6(5)20(18,19)16-8(17)15-7(13)14/h1-4H,(H5,13,14,15,16,17)

InChIKey

VPHWAXAVJXQLJQ-UHFFFAOYSA-N

Compound name

1-(diaminomethylidene)-3-[2-(trifluoromethyl)phenyl]sulfonylurea

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 0
Patents: 310.03476 Da
Monoisotopic Mass: 1.0
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]+	311.042036	159.6
[M+Na]+	333.023978	165.8
[M-H]-	309.027484	159.5
[M+NH4]+	328.068583	173.1
[M+K]+	348.997918	162.6
[M+H-H2O]+	293.032020	149.7
[M+HCOO]-	355.032961	175.7
[M+CH3COO]-	369.048611	208.8
[M+Na-2H]-	331.009426	162.4
[M]+	310.03421142	153.8
[M]-	310.03530858	153.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.