CID 3042523

59897-92-6

Structural Information

Molecular Formula

C₁₀H₁₅Cl₃O₂

SMILES

CCOC(=O)CC(C)(C)C(C=C(Cl)Cl)Cl

InChI

InChI=1S/C10H15Cl3O2/c1-4-15-9(14)6-10(2,3)7(11)5-8(12)13/h5,7H,4,6H2,1-3H3

InChIKey

PIUGWHOPZWEXQQ-UHFFFAOYSA-N

Compound name

ethyl 4,6,6-trichloro-3,3-dimethylhex-5-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 26
Patents: 272.01376 Da
Monoisotopic Mass: 4.0
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]+	273.02104	154.8
[M+Na]+	295.00298	162.1
[M-H]-	271.00648	153.8
[M+NH4]+	290.04758	172.6
[M+K]+	310.97692	157.2
[M+H-H2O]+	255.01102	153.1
[M+HCOO]-	317.01196	159.3
[M+CH3COO]-	331.02761	196.5
[M+Na-2H]-	292.98843	155.2
[M]+	272.01321	159.3
[M]-	272.01431	159.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe