CID 3057298

1,5,6-trimethyl-2-methylthiobenzimidazole hydrochloride

Structural Information

Molecular Formula

C₁₁H₁₄N₂S

SMILES

CC1=CC2=C(C=C1C)N(C(=N2)SC)C

InChI

InChI=1S/C11H14N2S/c1-7-5-9-10(6-8(7)2)13(3)11(12-9)14-4/h5-6H,1-4H3

InChIKey

YABREBOWUDFJKO-UHFFFAOYSA-N

Compound name

1,5,6-trimethyl-2-methylsulfanylbenzimidazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 206.08777 Da
Monoisotopic Mass: 3.0
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]+	207.095046	142.6
[M+Na]+	229.076988	156.1
[M-H]-	205.080494	146.4
[M+NH4]+	224.121593	164.1
[M+K]+	245.050928	151.9
[M+H-H2O]+	189.085030	136.8
[M+HCOO]-	251.085971	161.0
[M+CH3COO]-	265.101621	157.3
[M+Na-2H]-	227.062436	145.2
[M]+	206.08722142	149.4
[M]-	206.08831858	149.4

Literature stripe

literature stripe

Patent stripe

patents stripe