CID 3040760

Sgd 86-74

Structural Information

Molecular Formula

C₁₉H₂₁ClO₃

SMILES

CCOC(=O)C(C)(C)OC1=CC=C(C=C1)CC2=CC=C(C=C2)Cl

InChI

InChI=1S/C19H21ClO3/c1-4-22-18(21)19(2,3)23-17-11-7-15(8-12-17)13-14-5-9-16(20)10-6-14/h5-12H,4,13H2,1-3H3

InChIKey

ZEGQIFCXPLZTMU-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 332.11792 Da
Monoisotopic Mass: 5.3
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]+	333.12520	177.4
[M+Na]+	355.10714	184.9
[M-H]-	331.11064	184.0
[M+NH4]+	350.15174	192.2
[M+K]+	371.08108	180.2
[M+H-H2O]+	315.11518	170.4
[M+HCOO]-	377.11612	193.8
[M+CH3COO]-	391.13177	208.7
[M+Na-2H]-	353.09259	180.6
[M]+	332.11737	183.8
[M]-	332.11847	183.8

Literature stripe

literature stripe

Patent stripe

patents stripe