CID 4525391

130721-85-6

Structural Information

Molecular Formula

C₁₂H₁₆ClNO

SMILES

CC1=C(C=C(C=C1)NC(=O)C(C)(C)C)Cl

InChI

InChI=1S/C12H16ClNO/c1-8-5-6-9(7-10(8)13)14-11(15)12(2,3)4/h5-7H,1-4H3,(H,14,15)

InChIKey

MGCIZHQKQMWQGC-UHFFFAOYSA-N

Compound name

N-(3-chloro-4-methylphenyl)-2,2-dimethylpropanamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 225.09204 Da
Monoisotopic Mass: 4.1
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]+	226.09932	149.9
[M+Na]+	248.08126	158.5
[M-H]-	224.08476	154.1
[M+NH4]+	243.12586	169.5
[M+K]+	264.05520	154.7
[M+H-H2O]+	208.08930	145.5
[M+HCOO]-	270.09024	167.9
[M+CH3COO]-	284.10589	192.3
[M+Na-2H]-	246.06671	154.4
[M]+	225.09149	152.5
[M]-	225.09259	152.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe