CID 3087995

116850-46-5

Structural Information

Molecular Formula

C₁₁H₁₂FN₃S

SMILES

CCSC1=NN=C(N1C)C2=CC=CC=C2F

InChI

InChI=1S/C11H12FN3S/c1-3-16-11-14-13-10(15(11)2)8-6-4-5-7-9(8)12/h4-7H,3H2,1-2H3

InChIKey

WMKIGWHSLMCKPM-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 19
Patents: 237.0736 Da
Monoisotopic Mass: 2.4
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]+	238.08088	148.9
[M+Na]+	260.06282	160.6
[M-H]-	236.06632	151.6
[M+NH4]+	255.10742	165.9
[M+K]+	276.03676	155.8
[M+H-H2O]+	220.07086	140.2
[M+HCOO]-	282.07180	165.2
[M+CH3COO]-	296.08745	161.7
[M+Na-2H]-	258.04827	149.7
[M]+	237.07305	151.9
[M]-	237.07415	151.9

Literature stripe

literature stripe

Patent stripe

patents stripe