CID 2060602

51679-50-6

Structural Information

Molecular Formula

C₁₄H₁₁F₂NO₂S

SMILES

C1=CC=C(C(=C1)C(=O)O)NC2=CC=C(C=C2)SC(F)F

InChI

InChI=1S/C14H11F2NO2S/c15-14(16)20-10-7-5-9(6-8-10)17-12-4-2-1-3-11(12)13(18)19/h1-8,14,17H,(H,18,19)

InChIKey

KQEFJYIAABWDRN-UHFFFAOYSA-N

Compound name

2-[4-(difluoromethylsulfanyl)anilino]benzoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 1
Patents: 295.04785 Da
Monoisotopic Mass: 5.8
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]+	296.05513	161.1
[M+Na]+	318.03707	167.9
[M-H]-	294.04057	163.8
[M+NH4]+	313.08167	175.5
[M+K]+	334.01101	162.6
[M+H-H2O]+	278.04511	151.9
[M+HCOO]-	340.04605	176.1
[M+CH3COO]-	354.06170	200.8
[M+Na-2H]-	316.02252	161.5
[M]+	295.04730	159.4
[M]-	295.04840	159.4

Literature stripe

literature stripe

Patent stripe

patents stripe