CID 3018546

2-(6-methoxybenzo[b]furan-2-yl)-1,3-dimethyl-5-(methylsulphonyl)1h-benzo[d]imidazolium acetate

Structural Information

Molecular Formula

C₁₉H₂₀N₂O₄S

SMILES

CN1C(N(C2=C1C=CC(=C2)S(=O)(=O)C)C)C3=CC4=C(O3)C=C(C=C4)OC

InChI

InChI=1S/C19H20N2O4S/c1-20-15-8-7-14(26(4,22)23)11-16(15)21(2)19(20)18-9-12-5-6-13(24-3)10-17(12)25-18/h5-11,19H,1-4H3

InChIKey

XSKFLKVSNXDGLS-UHFFFAOYSA-N

Compound name

2-(6-methoxy-1-benzofuran-2-yl)-1,3-dimethyl-5-methylsulfonyl-2H-benzimidazole

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 0
Patents: 372.11438 Da
Monoisotopic Mass: 3.2
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]+	373.121656	188.4
[M+Na]+	395.103598	201.6
[M-H]-	371.107104	197.4
[M+NH4]+	390.148203	204.1
[M+K]+	411.077538	198.2
[M+H-H2O]+	355.111640	183.1
[M+HCOO]-	417.112581	203.6
[M+CH3COO]-	431.128231	200.9
[M+Na-2H]-	393.089046	189.2
[M]+	372.11383142	198.9
[M]-	372.11492858	198.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.