CID 163646

95038-03-2

Structural Information

Molecular Formula

C₁₆H₁₇ClN₂O

SMILES

CC1=C(C(=CC=C1)C)N(CC2=CN=CC=C2)C(=O)CCl

InChI

InChI=1S/C16H17ClN2O/c1-12-5-3-6-13(2)16(12)19(15(20)9-17)11-14-7-4-8-18-10-14/h3-8,10H,9,11H2,1-2H3

InChIKey

QBRVNFRKMXVPKF-UHFFFAOYSA-N

Compound name

2-chloro-N-(2,6-dimethylphenyl)-N-(pyridin-3-ylmethyl)acetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 288.10294 Da
Monoisotopic Mass: 3.1
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]+	289.110216	166.0
[M+Na]+	311.092158	173.8
[M-H]-	287.095664	172.6
[M+NH4]+	306.136763	181.5
[M+K]+	327.066098	169.1
[M+H-H2O]+	271.100200	157.8
[M+HCOO]-	333.101141	184.8
[M+CH3COO]-	347.116791	206.2
[M+Na-2H]-	309.077606	169.6
[M]+	288.10239142	169.9
[M]-	288.10348858	169.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe