CID 45081377

3-methylpiperidine-1-carbonyl chloride

Structural Information

Molecular Formula

C₇H₁₂ClNO

SMILES

CC1CCCN(C1)C(=O)Cl

InChI

InChI=1S/C7H12ClNO/c1-6-3-2-4-9(5-6)7(8)10/h6H,2-5H2,1H3

InChIKey

QUNRCNWRIOEOEM-UHFFFAOYSA-N

Compound name

3-methylpiperidine-1-carbonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 161.06075 Da
Monoisotopic Mass: 2.1
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]+	162.068026	132.5
[M+Na]+	184.049968	139.4
[M-H]-	160.053474	134.1
[M+NH4]+	179.094573	152.8
[M+K]+	200.023908	137.1
[M+H-H2O]+	144.058010	127.3
[M+HCOO]-	206.058951	146.9
[M+CH3COO]-	220.074601	175.3
[M+Na-2H]-	182.035416	136.4
[M]+	161.06020142	130.1
[M]-	161.06129858	130.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe