CID 2782977

385383-44-8

Structural Information

Molecular Formula

C₁₄H₁₁FO₂S

SMILES

C1=CC=C(C(=C1)C(=O)O)SCC2=CC(=CC=C2)F

InChI

InChI=1S/C14H11FO2S/c15-11-5-3-4-10(8-11)9-18-13-7-2-1-6-12(13)14(16)17/h1-8H,9H2,(H,16,17)

InChIKey

UFCGYCLSSJSOLK-UHFFFAOYSA-N

Compound name

2-[(3-fluorophenyl)methylsulfanyl]benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 262.0464 Da
Monoisotopic Mass: 3.6
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]+	263.05368	154.6
[M+Na]+	285.03562	162.8
[M-H]-	261.03912	159.1
[M+NH4]+	280.08022	171.1
[M+K]+	301.00956	157.6
[M+H-H2O]+	245.04366	146.9
[M+HCOO]-	307.04460	171.0
[M+CH3COO]-	321.06025	192.2
[M+Na-2H]-	283.02107	156.2
[M]+	262.04585	155.4
[M]-	262.04695	155.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe