CID 2759486

21900-62-9

Structural Information

Molecular Formula

C₁₀H₁₁ClO

SMILES

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

InChI

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

InChIKey

LBSYWDTVBUZMCM-UHFFFAOYSA-N

Compound name

4-propan-2-ylbenzoyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 272
Patents: 182.04984 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]+	183.05712	135.4
[M+Na]+	205.03906	144.0
[M-H]-	181.04256	139.3
[M+NH4]+	200.08366	156.4
[M+K]+	221.01300	140.7
[M+H-H2O]+	165.04710	131.0
[M+HCOO]-	227.04804	153.6
[M+CH3COO]-	241.06369	182.2
[M+Na-2H]-	203.02451	139.7
[M]+	182.04929	137.6
[M]-	182.05039	137.6

Literature stripe

literature stripe

Patent stripe

patents stripe