CID 3066610

Brn 6731662

Structural Information

Molecular Formula

C₁₁H₁₀F₃N₃S

SMILES

CN1C(=NN(C1=S)C)C2=CC(=CC=C2)C(F)(F)F

InChI

InChI=1S/C11H10F3N3S/c1-16-9(15-17(2)10(16)18)7-4-3-5-8(6-7)11(12,13)14/h3-6H,1-2H3

InChIKey

ALAPIMRPRMCMEE-UHFFFAOYSA-N

Compound name

2,4-dimethyl-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 273.05475 Da
Monoisotopic Mass: 2.7
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]+	274.06203	155.2
[M+Na]+	296.04397	168.3
[M-H]-	272.04747	155.8
[M+NH4]+	291.08857	170.9
[M+K]+	312.01791	162.4
[M+H-H2O]+	256.05201	145.4
[M+HCOO]-	318.05295	167.9
[M+CH3COO]-	332.06860	196.5
[M+Na-2H]-	294.02942	154.9
[M]+	273.05420	155.0
[M]-	273.05530	155.0

Literature stripe

literature stripe

Patent stripe

patents stripe