CID 16212225

Flufenacet esa

Structural Information

Molecular Formula

C₁₁H₁₄FNO₄S

SMILES

CC(C)N(C1=CC=C(C=C1)F)C(=O)CS(=O)(=O)O

InChI

InChI=1S/C11H14FNO4S/c1-8(2)13(11(14)7-18(15,16)17)10-5-3-9(12)4-6-10/h3-6,8H,7H2,1-2H3,(H,15,16,17)

InChIKey

SZCMHDLOUVZYST-UHFFFAOYSA-N

Compound name

2-(4-fluoro-N-propan-2-ylanilino)-2-oxoethanesulfonic acid

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 0
References: 1
Patents: 275.06274 Da
Monoisotopic Mass: 1.1
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]+	276.07002	156.7
[M+Na]+	298.05196	163.1
[M-H]-	274.05546	159.1
[M+NH4]+	293.09656	172.7
[M+K]+	314.02590	161.4
[M+H-H2O]+	258.06000	149.5
[M+HCOO]-	320.06094	171.9
[M+CH3COO]-	334.07659	197.8
[M+Na-2H]-	296.03741	157.6
[M]+	275.06219	159.1
[M]-	275.06329	159.1

Literature stripe

literature stripe

Patent stripe

patents stripe