CID 16771406

3-chloro-4-(2-methylpiperidine-1-carbonyl)aniline

Structural Information

Molecular Formula

C₁₃H₁₇ClN₂O

SMILES

CC1CCCCN1C(=O)C2=C(C=C(C=C2)N)Cl

InChI

InChI=1S/C13H17ClN2O/c1-9-4-2-3-7-16(9)13(17)11-6-5-10(15)8-12(11)14/h5-6,8-9H,2-4,7,15H2,1H3

InChIKey

PPPHIROXFGRYPL-UHFFFAOYSA-N

Compound name

(4-amino-2-chlorophenyl)-(2-methylpiperidin-1-yl)methanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 252.10294 Da
Monoisotopic Mass: 2.6
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]+	253.110216	157.9
[M+Na]+	275.092158	164.7
[M-H]-	251.095664	162.2
[M+NH4]+	270.136763	174.1
[M+K]+	291.066098	159.7
[M+H-H2O]+	235.100200	150.8
[M+HCOO]-	297.101141	172.2
[M+CH3COO]-	311.116791	195.5
[M+Na-2H]-	273.077606	158.9
[M]+	252.10239142	154.5
[M]-	252.10348858	154.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.