CID 621564

6463-21-4

Structural Information

Molecular Formula

C₁₄H₁₄Cl₂O₄

SMILES

CCC(=C)C(=O)C1=C(C(=C(C=C1)OCC(=O)OC)Cl)Cl

InChI

InChI=1S/C14H14Cl2O4/c1-4-8(2)14(18)9-5-6-10(13(16)12(9)15)20-7-11(17)19-3/h5-6H,2,4,7H2,1,3H3

InChIKey

XFNMYPXAINMYAC-UHFFFAOYSA-N

Compound name

methyl 2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 6
Patents: 316.02692 Da
Monoisotopic Mass: 4.2
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]+	317.03420	162.3
[M+Na]+	339.01614	171.6
[M-H]-	315.01964	165.9
[M+NH4]+	334.06074	178.7
[M+K]+	354.99008	167.0
[M+H-H2O]+	299.02418	158.4
[M+HCOO]-	361.02512	174.5
[M+CH3COO]-	375.04077	205.4
[M+Na-2H]-	337.00159	161.7
[M]+	316.02637	170.3
[M]-	316.02747	170.3

Literature stripe

literature stripe

Patent stripe

patents stripe