CID 3087996

116850-47-6

Structural Information

Molecular Formula

C₁₀H₁₀FN₃O₂S

SMILES

CN1C(=NN=C1S(=O)(=O)C)C2=CC=CC=C2F

InChI

InChI=1S/C10H10FN3O2S/c1-14-9(7-5-3-4-6-8(7)11)12-13-10(14)17(2,15)16/h3-6H,1-2H3

InChIKey

YGMQOVFCJMPTRH-UHFFFAOYSA-N

Compound name

3-(2-fluorophenyl)-4-methyl-5-methylsulfonyl-1,2,4-triazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 19
Patents: 255.04778 Da
Monoisotopic Mass: 0.8
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]+	256.05506	153.0
[M+Na]+	278.03700	165.5
[M-H]-	254.04050	156.2
[M+NH4]+	273.08160	169.0
[M+K]+	294.01094	161.2
[M+H-H2O]+	238.04504	144.9
[M+HCOO]-	300.04598	168.8
[M+CH3COO]-	314.06163	190.9
[M+Na-2H]-	276.02245	155.2
[M]+	255.04723	156.4
[M]-	255.04833	156.4

Literature stripe

literature stripe

Patent stripe

patents stripe