CID 2452294

733031-05-5

Structural Information

Molecular Formula
C16H11F2N3O2S
SMILES
C1=CC=C(C(=C1)C2=NN=C(N2C3=CC=C(C=C3)F)SCC(=O)O)F
InChI
InChI=1S/C16H11F2N3O2S/c17-10-5-7-11(8-6-10)21-15(12-3-1-2-4-13(12)18)19-20-16(21)24-9-14(22)23/h1-8H,9H2,(H,22,23)
InChIKey
QJNLVEQHAPFSMY-UHFFFAOYSA-N
Compound name
2-[[5-(2-fluorophenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

347.05402 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.06130 177.7
[M+Na]+ 370.04324 189.9
[M+NH4]+ 365.08784 182.8
[M+K]+ 386.01718 183.6
[M-H]- 346.04674 178.2
[M+Na-2H]- 368.02869 184.0
[M]+ 347.05347 179.8
[M]- 347.05457 179.8
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.