CID 3054632

Brn 2993096

Structural Information

Molecular Formula

C₁₇H₁₇ClO₃

SMILES

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

InChI

InChI=1S/C17H17ClO3/c1-12(17(19)20-2)21-16-9-5-14(6-10-16)11-13-3-7-15(18)8-4-13/h3-10,12H,11H2,1-2H3

InChIKey

SCBQFPQJMKFGCE-UHFFFAOYSA-N

Compound name

methyl 2-[4-[(4-chlorophenyl)methyl]phenoxy]propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 304.0866 Da
Monoisotopic Mass: 4.8
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]+	305.093876	167.9
[M+Na]+	327.075818	175.5
[M-H]-	303.079324	174.5
[M+NH4]+	322.120423	183.7
[M+K]+	343.049758	171.3
[M+H-H2O]+	287.083860	160.9
[M+HCOO]-	349.084801	185.6
[M+CH3COO]-	363.100451	203.3
[M+Na-2H]-	325.061266	170.1
[M]+	304.08605142	173.4
[M]-	304.08714858	173.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe