CID 43236042

2-[(3,4-difluorophenyl)sulfanyl]-2-phenylacetic acid

Structural Information

Molecular Formula
C14H10F2O2S
SMILES
C1=CC=C(C=C1)C(C(=O)O)SC2=CC(=C(C=C2)F)F
InChI
InChI=1S/C14H10F2O2S/c15-11-7-6-10(8-12(11)16)19-13(14(17)18)9-4-2-1-3-5-9/h1-8,13H,(H,17,18)
InChIKey
QZXBDUATFRTRPZ-UHFFFAOYSA-N
Compound name
2-(3,4-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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.04424 157.2
[M+Na]+ 303.02618 165.0
[M-H]- 279.02968 160.2
[M+NH4]+ 298.07078 172.7
[M+K]+ 319.00012 159.8
[M+H-H2O]+ 263.03422 148.5
[M+HCOO]- 325.03516 171.3
[M+CH3COO]- 339.05081 195.8
[M+Na-2H]- 301.01163 157.1
[M]+ 280.03641 156.3
[M]- 280.03751 156.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.