CID 44181912

1184916-95-7

Structural Information

Molecular Formula

C₁₆H₁₄F₃N₃OS

SMILES

CC1=C(C=CN=C1C2=NC3=CC=CC=C3N2SC)OCC(F)(F)F

InChI

InChI=1S/C16H14F3N3OS/c1-10-13(23-9-16(17,18)19)7-8-20-14(10)15-21-11-5-3-4-6-12(11)22(15)24-2/h3-8H,9H2,1-2H3

InChIKey

RZSYMONMXLYBMJ-UHFFFAOYSA-N

Compound name

1-methylsulfanyl-2-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]benzimidazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17
Patents: 353.08096 Da
Monoisotopic Mass: 4.1
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]+	354.088236	178.4
[M+Na]+	376.070178	191.3
[M-H]-	352.073684	179.7
[M+NH4]+	371.114783	191.7
[M+K]+	392.044118	184.5
[M+H-H2O]+	336.078220	167.6
[M+HCOO]-	398.079161	190.8
[M+CH3COO]-	412.094811	189.0
[M+Na-2H]-	374.055626	179.8
[M]+	353.08041142	182.5
[M]-	353.08150858	182.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe