CID 2724465

4-isopropoxybenzoyl chloride

Structural Information

Molecular Formula

C₁₀H₁₁ClO₂

SMILES

CC(C)OC1=CC=C(C=C1)C(=O)Cl

InChI

InChI=1S/C10H11ClO2/c1-7(2)13-9-5-3-8(4-6-9)10(11)12/h3-7H,1-2H3

InChIKey

USRKDQLKRQMYKX-UHFFFAOYSA-N

Compound name

4-propan-2-yloxybenzoyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 136
Patents: 198.04475 Da
Monoisotopic Mass: 3.2
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]+	199.05203	138.6
[M+Na]+	221.03397	147.1
[M-H]-	197.03747	142.4
[M+NH4]+	216.07857	158.9
[M+K]+	237.00791	144.3
[M+H-H2O]+	181.04201	133.9
[M+HCOO]-	243.04295	157.0
[M+CH3COO]-	257.05860	184.2
[M+Na-2H]-	219.01942	142.8
[M]+	198.04420	142.3
[M]-	198.04530	142.3

Literature stripe

literature stripe

Patent stripe

patents stripe