CID 119722

27817-35-2

Structural Information

Molecular Formula

C₇H₁₂ClNO

SMILES

C1CCCN(CC1)C(=O)Cl

InChI

InChI=1S/C7H12ClNO/c8-7(10)9-5-3-1-2-4-6-9/h1-6H2

InChIKey

VCZFCDMBZCEPFV-UHFFFAOYSA-N

Compound name

azepane-1-carbonyl chloride

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 99
Patents: 161.06075 Da
Monoisotopic Mass: 2.0
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]+	162.068026	127.0
[M+Na]+	184.049968	131.8
[M-H]-	160.053474	129.2
[M+NH4]+	179.094573	145.6
[M+K]+	200.023908	133.8
[M+H-H2O]+	144.058010	121.1
[M+HCOO]-	206.058951	141.1
[M+CH3COO]-	220.074601	176.5
[M+Na-2H]-	182.035416	131.7
[M]+	161.06020142	121.1
[M]-	161.06129858	121.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe