CID 52865

Brn 5056062

Structural Information

Molecular Formula

C₁₄H₂₁N₃O₂S

SMILES

CN(C)CCCSC1=NC2=CC(=C(C=C2N1)OC)OC

InChI

InChI=1S/C14H21N3O2S/c1-17(2)6-5-7-20-14-15-10-8-12(18-3)13(19-4)9-11(10)16-14/h8-9H,5-7H2,1-4H3,(H,15,16)

InChIKey

XVRQTGMNLJXGJF-UHFFFAOYSA-N

Compound name

3-[(5,6-dimethoxy-1H-benzimidazol-2-yl)sulfanyl]-N,N-dimethylpropan-1-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 295.13544 Da
Monoisotopic Mass: 2.7
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]+	296.142716	167.4
[M+Na]+	318.124658	176.7
[M-H]-	294.128164	170.0
[M+NH4]+	313.169263	184.1
[M+K]+	334.098598	173.3
[M+H-H2O]+	278.132700	160.0
[M+HCOO]-	340.133641	185.1
[M+CH3COO]-	354.149291	205.6
[M+Na-2H]-	316.110106	169.0
[M]+	295.13489142	176.2
[M]-	295.13598858	176.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.