CID 2060540

731827-00-2

Structural Information

Molecular Formula

C₁₆H₁₂FN₃O₂S

SMILES

C1=CC=C(C=C1)N2C(=NN=C2SCC(=O)O)C3=CC=C(C=C3)F

InChI

InChI=1S/C16H12FN3O2S/c17-12-8-6-11(7-9-12)15-18-19-16(23-10-14(21)22)20(15)13-4-2-1-3-5-13/h1-9H,10H2,(H,21,22)

InChIKey

IDFOHMGTLKLWGA-UHFFFAOYSA-N

Compound name

2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 329.06342 Da
Monoisotopic Mass: 3.3
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]+	330.070696	172.2
[M+Na]+	352.052638	182.1
[M-H]-	328.056144	176.5
[M+NH4]+	347.097243	183.7
[M+K]+	368.026578	175.5
[M+H-H2O]+	312.060680	162.3
[M+HCOO]-	374.061621	186.4
[M+CH3COO]-	388.077271	182.6
[M+Na-2H]-	350.038086	171.9
[M]+	329.06287142	174.0
[M]-	329.06396858	174.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe