CID 12694336

61903-13-7

Structural Information

Molecular Formula

C₁₀H₁₄N₂O₂

SMILES

C1CNCCN(C1)C(=O)C2=CC=CO2

InChI

InChI=1S/C10H14N2O2/c13-10(9-3-1-8-14-9)12-6-2-4-11-5-7-12/h1,3,8,11H,2,4-7H2

InChIKey

SDTBJQANMVJMSP-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 23
Patents: 194.10553 Da
Monoisotopic Mass: 0.5
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]+	195.112806	139.6
[M+Na]+	217.094748	142.9
[M-H]-	193.098254	143.2
[M+NH4]+	212.139353	154.2
[M+K]+	233.068688	145.3
[M+H-H2O]+	177.102790	131.2
[M+HCOO]-	239.103731	155.8
[M+CH3COO]-	253.119381	150.3
[M+Na-2H]-	215.080196	142.9
[M]+	194.10498142	132.0
[M]-	194.10607858	132.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe