CID 21492261

1263282-12-7

Structural Information

Molecular Formula

C₆H₁₁N

SMILES

C1CNCCC=C1

InChI

InChI=1S/C6H11N/c1-2-4-6-7-5-3-1/h1-2,7H,3-6H2

InChIKey

SMOHMDMTVAYPAI-UHFFFAOYSA-N

Compound name

2,3,6,7-tetrahydro-1H-azepine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 559
Patents: 97.08915 Da
Monoisotopic Mass: 0.9
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]+	98.096426	116.4
[M+Na]+	120.07837	125.9
[M+NH4]+	115.12297	124.8
[M+K]+	136.05231	121.5
[M-H]-	96.081874	117.8
[M+Na-2H]-	118.06382	123.3
[M]+	97.088601	118.0
[M]-	97.089699	118.0

Literature stripe

literature stripe

Patent stripe

patents stripe