CID 3865563

69673-92-3

Structural Information

Molecular Formula

C₁₀H₁₁ClO

SMILES

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

InChI

InChI=1S/C10H11ClO/c1-7-3-5-9(6-4-7)10(12)8(2)11/h3-6,8H,1-2H3

InChIKey

AVMPEHALQVCQQQ-UHFFFAOYSA-N

Compound name

2-chloro-1-(4-methylphenyl)propan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 182.04984 Da
Monoisotopic Mass: 3.0
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]+	183.057116	135.4
[M+Na]+	205.039058	144.0
[M-H]-	181.042564	139.3
[M+NH4]+	200.083663	156.4
[M+K]+	221.012998	140.7
[M+H-H2O]+	165.047100	131.0
[M+HCOO]-	227.048041	153.6
[M+CH3COO]-	241.063691	182.2
[M+Na-2H]-	203.024506	139.7
[M]+	182.04929142	137.6
[M]-	182.05038858	137.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe