CID 4131327

21355-85-1

Structural Information

Molecular Formula

C₁₁H₁₄N₂O₂S

SMILES

CCN1C(=NC2=C1C=CC(=C2)S(=O)(=O)C)C

InChI

InChI=1S/C11H14N2O2S/c1-4-13-8(2)12-10-7-9(16(3,14)15)5-6-11(10)13/h5-7H,4H2,1-3H3

InChIKey

KMUAUEUWMWQETL-UHFFFAOYSA-N

Compound name

1-ethyl-2-methyl-5-methylsulfonylbenzimidazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 238.0776 Da
Monoisotopic Mass: 1.4
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]+	239.084876	151.5
[M+Na]+	261.066818	164.5
[M-H]-	237.070324	155.1
[M+NH4]+	256.111423	171.1
[M+K]+	277.040758	160.6
[M+H-H2O]+	221.074860	145.8
[M+HCOO]-	283.075801	169.0
[M+CH3COO]-	297.091451	189.9
[M+Na-2H]-	259.052266	155.6
[M]+	238.07705142	158.7
[M]-	238.07814858	158.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe