CID 51348

Beclobrate

Structural Information

Molecular Formula

C₂₀H₂₃ClO₃

SMILES

CCC(C)(C(=O)OCC)OC1=CC=C(C=C1)CC2=CC=C(C=C2)Cl

InChI

InChI=1S/C20H23ClO3/c1-4-20(3,19(22)23-5-2)24-18-12-8-16(9-13-18)14-15-6-10-17(21)11-7-15/h6-13H,4-5,14H2,1-3H3

InChIKey

YWQGBCXVCXMSLJ-UHFFFAOYSA-N

Compound name

ethyl 2-[4-[(4-chlorophenyl)methyl]phenoxy]-2-methylbutanoate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 25
References: 2489
Patents: 346.13358 Da
Monoisotopic Mass: 5.8
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]+	347.140856	182.1
[M+Na]+	369.122798	189.1
[M-H]-	345.126304	188.5
[M+NH4]+	364.167403	196.4
[M+K]+	385.096738	184.2
[M+H-H2O]+	329.130840	174.8
[M+HCOO]-	391.131781	198.2
[M+CH3COO]-	405.147431	211.7
[M+Na-2H]-	367.108246	184.7
[M]+	346.13303142	188.8
[M]-	346.13412858	188.8

Literature stripe

literature stripe

Patent stripe

patents stripe