CID 94591

61898-95-1

Structural Information

Molecular Formula

C₉H₁₂Cl₂O₂

SMILES

CC1(C(C1C(=O)OC)C=C(Cl)Cl)C

InChI

InChI=1S/C9H12Cl2O2/c1-9(2)5(4-6(10)11)7(9)8(12)13-3/h4-5,7H,1-3H3

InChIKey

QJOOIMSFFIUFKX-UHFFFAOYSA-N

Compound name

methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 259
Patents: 222.02144 Da
Monoisotopic Mass: 3.6
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]+	223.028716	138.5
[M+Na]+	245.010658	149.5
[M-H]-	221.014164	143.0
[M+NH4]+	240.055263	155.7
[M+K]+	260.984598	145.2
[M+H-H2O]+	205.018700	136.4
[M+HCOO]-	267.019641	151.1
[M+CH3COO]-	281.035291	190.5
[M+Na-2H]-	242.996106	141.4
[M]+	222.02089142	145.7
[M]-	222.02198858	145.7

Literature stripe

literature stripe

Patent stripe

patents stripe