CID 43236037

2-[(2,5-difluorophenyl)sulfanyl]-2-phenylacetic acid

Structural Information

Molecular Formula

C₁₄H₁₀F₂O₂S

SMILES

C1=CC=C(C=C1)C(C(=O)O)SC2=C(C=CC(=C2)F)F

InChI

InChI=1S/C14H10F2O2S/c15-10-6-7-11(16)12(8-10)19-13(14(17)18)9-4-2-1-3-5-9/h1-8,13H,(H,17,18)

InChIKey

NCFXQYTZUMZZCR-UHFFFAOYSA-N

Compound name

2-(2,5-difluorophenyl)sulfanyl-2-phenylacetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 280.03696 Da
Monoisotopic Mass: 3.9
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]+	281.044236	157.2
[M+Na]+	303.026178	165.0
[M-H]-	279.029684	160.2
[M+NH4]+	298.070783	172.7
[M+K]+	319.000118	159.8
[M+H-H2O]+	263.034220	148.5
[M+HCOO]-	325.035161	171.3
[M+CH3COO]-	339.050811	195.8
[M+Na-2H]-	301.011626	157.1
[M]+	280.03641142	156.3
[M]-	280.03750858	156.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.