CID 135493580

Dtxsid801028740

Structural Information

Molecular Formula

C₁₄H₁₄F₃N₅O₄S

SMILES

CC1=NC(=NC(=O)N1)NC(=O)NS(=O)(=O)C2=CC=CC=C2CCC(F)(F)F

InChI

InChI=1S/C14H14F3N5O4S/c1-8-18-11(20-12(23)19-8)21-13(24)22-27(25,26)10-5-3-2-4-9(10)6-7-14(15,16)17/h2-5H,6-7H2,1H3,(H3,18,19,20,21,22,23,24)

InChIKey

IRTSSKZJZPPPHZ-UHFFFAOYSA-N

Compound name

1-(2-methyl-6-oxo-1H-1,3,5-triazin-4-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 0
Patents: 405.07187 Da
Monoisotopic Mass: 2.2
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]+	406.079146	187.2
[M+Na]+	428.061088	195.2
[M-H]-	404.064594	185.3
[M+NH4]+	423.105693	192.9
[M+K]+	444.035028	188.7
[M+H-H2O]+	388.069130	175.7
[M+HCOO]-	450.070071	197.0
[M+CH3COO]-	464.085721	218.5
[M+Na-2H]-	426.046536	191.0
[M]+	405.07132142	185.2
[M]-	405.07241858	185.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.