CID 698569

182127-92-0

Structural Information

Molecular Formula

C₈H₅F₃N₂S

SMILES

CC1=CC(=C(C(=S)N1)C#N)C(F)(F)F

InChI

InChI=1S/C8H5F3N2S/c1-4-2-6(8(9,10)11)5(3-12)7(14)13-4/h2H,1H3,(H,13,14)

InChIKey

SNXNHTJMLREHDW-UHFFFAOYSA-N

Compound name

6-methyl-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 26
Patents: 218.01256 Da
Monoisotopic Mass: 1.5
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]+	219.01984	144.7
[M+Na]+	241.00178	154.6
[M+NH4]+	236.04638	147.2
[M+K]+	256.97572	144.7
[M-H]-	217.00528	134.5
[M+Na-2H]-	238.98723	145.8
[M]+	218.01201	142.7
[M]-	218.01311	142.7

Literature stripe

literature stripe

Patent stripe

patents stripe