CID 24045

7461-41-8

Structural Information

Molecular Formula

C₁₀H₁₂ClNO

SMILES

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

InChI

InChI=1S/C10H12ClNO/c1-7(2)12-10(13)8-3-5-9(11)6-4-8/h3-7H,1-2H3,(H,12,13)

InChIKey

MWWJUXGMIOUFOP-UHFFFAOYSA-N

Compound name

4-chloro-N-propan-2-ylbenzamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 72
Patents: 197.06075 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]+	198.06803	141.3
[M+Na]+	220.04997	149.0
[M-H]-	196.05347	145.0
[M+NH4]+	215.09457	161.4
[M+K]+	236.02391	145.6
[M+H-H2O]+	180.05801	136.4
[M+HCOO]-	242.05895	160.5
[M+CH3COO]-	256.07460	186.3
[M+Na-2H]-	218.03542	145.6
[M]+	197.06020	142.7
[M]-	197.06130	142.7

Literature stripe

literature stripe

Patent stripe

patents stripe