CID 3053026

69466-62-2

Structural Information

Molecular Formula

C₁₁H₈F₃N₃S

SMILES

CSC1=NC(=CN=N1)C2=CC(=CC=C2)C(F)(F)F

InChI

InChI=1S/C11H8F3N3S/c1-18-10-16-9(6-15-17-10)7-3-2-4-8(5-7)11(12,13)14/h2-6H,1H3

InChIKey

OKFBBHMBTUDVCB-UHFFFAOYSA-N

Compound name

3-methylsulfanyl-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 271.0391 Da
Monoisotopic Mass: 2.6
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]+	272.04638	154.6
[M+Na]+	294.02832	165.6
[M-H]-	270.03182	154.1
[M+NH4]+	289.07292	167.7
[M+K]+	310.00226	159.6
[M+H-H2O]+	254.03636	143.5
[M+HCOO]-	316.03730	166.2
[M+CH3COO]-	330.05295	195.0
[M+Na-2H]-	292.01377	158.5
[M]+	271.03855	153.2
[M]-	271.03965	153.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe