CID 57989692

1195768-19-4

Structural Information

Molecular Formula

C₁₄H₁₀F₃NO₄S

SMILES

COC(=O)C1=C(C(=CC=C1)NS(=O)(=O)C2=C(C=CC=C2F)F)F

InChI

InChI=1S/C14H10F3NO4S/c1-22-14(19)8-4-2-7-11(12(8)17)18-23(20,21)13-9(15)5-3-6-10(13)16/h2-7,18H,1H3

InChIKey

COSCWKICERLCEK-UHFFFAOYSA-N

Compound name

methyl 3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 99
Patents: 345.02826 Da
Monoisotopic Mass: 2.6
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]+	346.03554	169.9
[M+Na]+	368.01748	179.7
[M-H]-	344.02098	173.5
[M+NH4]+	363.06208	183.4
[M+K]+	383.99142	174.9
[M+H-H2O]+	328.02552	159.8
[M+HCOO]-	390.02646	185.5
[M+CH3COO]-	404.04211	210.1
[M+Na-2H]-	366.00293	171.1
[M]+	345.02771	171.1
[M]-	345.02881	171.1

Literature stripe

literature stripe

Patent stripe

patents stripe