CID 139597579

N-carbamoylformimidamide tritosulfuron

Structural Information

Molecular Formula

C₁₀H₁₀F₃N₅O₄S

SMILES

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

InChI

InChI=1S/C10H10F3N5O4S/c11-10(12,13)5-3-1-2-4-6(5)23(21,22)18-9(20)17-7(14)16-8(15)19/h1-4H,(H6,14,15,16,17,18,19,20)

InChIKey

WBSGOTBBRAWAJI-UHFFFAOYSA-N

Compound name

1-(N-carbamoylcarbamimidoyl)-3-[2-(trifluoromethyl)phenyl]sulfonylurea

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 0
Patents: 353.04056 Da
Monoisotopic Mass: 1.4
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]+	354.047836	168.0
[M+Na]+	376.029778	172.1
[M-H]-	352.033284	166.8
[M+NH4]+	371.074383	178.6
[M+K]+	392.003718	169.2
[M+H-H2O]+	336.037820	157.7
[M+HCOO]-	398.038761	183.3
[M+CH3COO]-	412.054411	216.7
[M+Na-2H]-	374.015226	171.0
[M]+	353.04001142	160.9
[M]-	353.04110858	160.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.