CID 100980

59191-99-0

Structural Information

Molecular Formula

C₁₃H₁₇ClN₂O₂

SMILES

CC(C)(C)C(=O)CC(=O)NC1=C(C=CC(=C1)N)Cl

InChI

InChI=1S/C13H17ClN2O2/c1-13(2,3)11(17)7-12(18)16-10-6-8(15)4-5-9(10)14/h4-6H,7,15H2,1-3H3,(H,16,18)

InChIKey

YCUUYCDRYVMBGY-UHFFFAOYSA-N

Compound name

N-(5-amino-2-chlorophenyl)-4,4-dimethyl-3-oxopentanamide

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 16
Patents: 268.09787 Da
Monoisotopic Mass: 2.7
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]+	269.105146	161.6
[M+Na]+	291.087088	168.8
[M-H]-	267.090594	165.1
[M+NH4]+	286.131693	178.6
[M+K]+	307.061028	164.9
[M+H-H2O]+	251.095130	156.5
[M+HCOO]-	313.096071	179.1
[M+CH3COO]-	327.111721	201.8
[M+Na-2H]-	289.072536	163.7
[M]+	268.09732142	162.9
[M]-	268.09841858	162.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe