CID 3084780

Ethyl (1)-2-(4-chloro-2-methylphenoxy)propionate

Structural Information

Molecular Formula

C₁₂H₁₅ClO₃

SMILES

CCOC(=O)[C@H](C)OC1=C(C=C(C=C1)Cl)C

InChI

InChI=1S/C12H15ClO3/c1-4-15-12(14)9(3)16-11-6-5-10(13)7-8(11)2/h5-7,9H,4H2,1-3H3/t9-/m0/s1

InChIKey

QOOFWHJIVSELIO-VIFPVBQESA-N

Compound name

ethyl (2S)-2-(4-chloro-2-methylphenoxy)propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 33
Patents: 242.07097 Da
Monoisotopic Mass: 3.8
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]+	243.078246	150.2
[M+Na]+	265.060188	158.8
[M-H]-	241.063694	154.1
[M+NH4]+	260.104793	169.1
[M+K]+	281.034128	156.2
[M+H-H2O]+	225.068230	145.3
[M+HCOO]-	287.069171	168.3
[M+CH3COO]-	301.084821	192.7
[M+Na-2H]-	263.045636	152.7
[M]+	242.07042142	156.4
[M]-	242.07151858	156.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe