CID 2795677

683274-51-3

Structural Information

Molecular Formula

C₁₀H₁₄N₂OS

SMILES

C1CNCCN(C1)C(=O)C2=CC=CS2

InChI

InChI=1S/C10H14N2OS/c13-10(9-3-1-8-14-9)12-6-2-4-11-5-7-12/h1,3,8,11H,2,4-7H2

InChIKey

WSYAIIHKVJXWDY-UHFFFAOYSA-N

Compound name

1,4-diazepan-1-yl(thiophen-2-yl)methanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4
Patents: 210.08269 Da
Monoisotopic Mass: 1.1
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]+	211.08997	146.4
[M+Na]+	233.07191	149.7
[M-H]-	209.07541	149.5
[M+NH4]+	228.11651	162.2
[M+K]+	249.04585	150.6
[M+H-H2O]+	193.07995	138.4
[M+HCOO]-	255.08089	158.3
[M+CH3COO]-	269.09654	156.3
[M+Na-2H]-	231.05736	145.5
[M]+	210.08214	139.0
[M]-	210.08324	139.0

Literature stripe

literature stripe

Patent stripe

patents stripe