CID 2453574

70825-03-5

Structural Information

Molecular Formula

C₁₃H₁₈N₂S

SMILES

CCCCCCSC1=NC2=CC=CC=C2N1

InChI

InChI=1S/C13H18N2S/c1-2-3-4-7-10-16-13-14-11-8-5-6-9-12(11)15-13/h5-6,8-9H,2-4,7,10H2,1H3,(H,14,15)

InChIKey

LFOFGGGRNCIICE-UHFFFAOYSA-N

Compound name

2-hexylsulfanyl-1H-benzimidazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 14
Patents: 234.11906 Da
Monoisotopic Mass: 4.4
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]+	235.12634	151.9
[M+Na]+	257.10828	161.4
[M-H]-	233.11178	152.7
[M+NH4]+	252.15288	170.6
[M+K]+	273.08222	155.9
[M+H-H2O]+	217.11632	145.1
[M+HCOO]-	279.11726	168.3
[M+CH3COO]-	293.13291	163.9
[M+Na-2H]-	255.09373	155.1
[M]+	234.11851	156.3
[M]-	234.11961	156.3

Literature stripe

literature stripe

Patent stripe

patents stripe