CID 2728870

Ccg-46313

Structural Information

Molecular Formula

C₁₇H₂₁N₃O

SMILES

CCCCCC#CC(=O)NC1=NC2=C(N1)C=C(C(=C2)C)C

InChI

InChI=1S/C17H21N3O/c1-4-5-6-7-8-9-16(21)20-17-18-14-10-12(2)13(3)11-15(14)19-17/h10-11H,4-7H2,1-3H3,(H2,18,19,20,21)

InChIKey

GSVNBXDYOGLKKJ-UHFFFAOYSA-N

Compound name

N-(5,6-dimethyl-1H-benzimidazol-2-yl)oct-2-ynamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 0
Patents: 283.16846 Da
Monoisotopic Mass: 4.8
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]+	284.175736	171.1
[M+Na]+	306.157678	181.2
[M-H]-	282.161184	169.6
[M+NH4]+	301.202283	184.7
[M+K]+	322.131618	173.8
[M+H-H2O]+	266.165720	156.9
[M+HCOO]-	328.166661	185.5
[M+CH3COO]-	342.182311	207.9
[M+Na-2H]-	304.143126	171.9
[M]+	283.16791142	167.4
[M]-	283.16900858	167.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.