CID 4577353

475977-74-3

Structural Information

Molecular Formula

C₁₄H₁₁FN₂S

SMILES

C1=CC=C2C(=C1)NC(=N2)SCC3=CC(=CC=C3)F

InChI

InChI=1S/C14H11FN2S/c15-11-5-3-4-10(8-11)9-18-14-16-12-6-1-2-7-13(12)17-14/h1-8H,9H2,(H,16,17)

InChIKey

YXOFSBSKFWCNTL-UHFFFAOYSA-N

Compound name

2-[(3-fluorophenyl)methylsulfanyl]-1H-benzimidazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4
Patents: 258.06268 Da
Monoisotopic Mass: 3.9
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]+	259.06996	152.8
[M+Na]+	281.05190	164.5
[M-H]-	257.05540	156.3
[M+NH4]+	276.09650	170.3
[M+K]+	297.02584	157.4
[M+H-H2O]+	241.05994	144.8
[M+HCOO]-	303.06088	169.5
[M+CH3COO]-	317.07653	165.3
[M+Na-2H]-	279.03735	156.9
[M]+	258.06213	154.6
[M]-	258.06323	154.6

Literature stripe

literature stripe

Patent stripe

patents stripe