CID 493257

Schembl15693608

Structural Information

Molecular Formula

C₁₅H₁₃FN₂S

SMILES

CC1=CC2=C(C=C1)N=C(N2)SCC3=CC(=CC=C3)F

InChI

InChI=1S/C15H13FN2S/c1-10-5-6-13-14(7-10)18-15(17-13)19-9-11-3-2-4-12(16)8-11/h2-8H,9H2,1H3,(H,17,18)

InChIKey

NFGYYQYPRTVBSS-UHFFFAOYSA-N

Compound name

2-[(3-fluorophenyl)methylsulfanyl]-6-methyl-1H-benzimidazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 272.07834 Da
Monoisotopic Mass: 4.3
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]+	273.08562	157.8
[M+Na]+	295.06756	169.8
[M-H]-	271.07106	161.4
[M+NH4]+	290.11216	175.0
[M+K]+	311.04150	162.4
[M+H-H2O]+	255.07560	149.7
[M+HCOO]-	317.07654	174.0
[M+CH3COO]-	331.09219	170.1
[M+Na-2H]-	293.05301	160.5
[M]+	272.07779	160.3
[M]-	272.07889	160.3

Literature stripe

literature stripe

Patent stripe

patents stripe