CID 11030754

52629-46-6

Structural Information

Molecular Formula

C₁₁H₁₃ClO

SMILES

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

InChI

InChI=1S/C11H13ClO/c1-7-4-8(2)10(6-11(12)13)9(3)5-7/h4-5H,6H2,1-3H3

InChIKey

NXCYVLQDRHQRHC-UHFFFAOYSA-N

Compound name

2-(2,4,6-trimethylphenyl)acetyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 342
Patents: 196.06549 Da
Monoisotopic Mass: 3.5
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]+	197.07277	138.5
[M+Na]+	219.05471	148.8
[M-H]-	195.05821	142.8
[M+NH4]+	214.09931	159.7
[M+K]+	235.02865	144.9
[M+H-H2O]+	179.06275	134.3
[M+HCOO]-	241.06369	157.4
[M+CH3COO]-	255.07934	186.7
[M+Na-2H]-	217.04016	142.1
[M]+	196.06494	142.5
[M]-	196.06604	142.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe