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 174.8
[M+Na]+ 370.04324 185.4
[M-H]- 346.04674 178.0
[M+NH4]+ 365.08784 185.7
[M+K]+ 386.01718 178.4
[M+H-H2O]+ 330.05128 164.1
[M+HCOO]- 392.05222 187.8
[M+CH3COO]- 406.06787 184.9
[M+Na-2H]- 368.02869 173.1
[M]+ 347.05347 176.0
[M]- 347.05457 176.0
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.