CID 4049456

93155-81-8

Structural Information

Molecular Formula

C₁₆H₂₄N₂S

SMILES

CCCCCCCCCSC1=NC2=CC=CC=C2N1

InChI

InChI=1S/C16H24N2S/c1-2-3-4-5-6-7-10-13-19-16-17-14-11-8-9-12-15(14)18-16/h8-9,11-12H,2-7,10,13H2,1H3,(H,17,18)

InChIKey

RAVJUQGUGBNILR-UHFFFAOYSA-N

Compound name

2-nonylsulfanyl-1H-benzimidazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 276.16602 Da
Monoisotopic Mass: 6.1
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]+	277.17330	165.1
[M+Na]+	299.15524	173.2
[M-H]-	275.15874	165.2
[M+NH4]+	294.19984	182.0
[M+K]+	315.12918	166.9
[M+H-H2O]+	259.16328	157.6
[M+HCOO]-	321.16422	180.4
[M+CH3COO]-	335.17987	197.1
[M+Na-2H]-	297.14069	166.8
[M]+	276.16547	170.5
[M]-	276.16657	170.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe