CID 4178001

51631-50-6

Structural Information

Molecular Formula

C₁₁H₁₂Cl₂O

SMILES

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

InChI

InChI=1S/C11H12Cl2O/c1-7(2)10(11(13)14)8-3-5-9(12)6-4-8/h3-7,10H,1-2H3

InChIKey

BWPYAVCZZUTOBY-UHFFFAOYSA-N

Compound name

2-(4-chlorophenyl)-3-methylbutanoyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 239
Patents: 230.02652 Da
Monoisotopic Mass: 4.4
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]+	231.03380	144.9
[M+Na]+	253.01574	153.2
[M-H]-	229.01924	148.0
[M+NH4]+	248.06034	164.3
[M+K]+	268.98968	148.5
[M+H-H2O]+	213.02378	141.2
[M+HCOO]-	275.02472	156.8
[M+CH3COO]-	289.04037	190.7
[M+Na-2H]-	251.00119	146.8
[M]+	230.02597	148.1
[M]-	230.02707	148.1

Literature stripe

literature stripe

Patent stripe

patents stripe