CID 62224739

Ethyl 2-chloro-3,3-dimethylbutanoate

Structural Information

Molecular Formula

C₈H₁₅ClO₂

SMILES

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

InChI

InChI=1S/C8H15ClO2/c1-5-11-7(10)6(9)8(2,3)4/h6H,5H2,1-4H3

InChIKey

YKADJDLJMOJHSR-UHFFFAOYSA-N

Compound name

ethyl 2-chloro-3,3-dimethylbutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 178.07605 Da
Monoisotopic Mass: 2.9
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]+	179.083326	137.2
[M+Na]+	201.065268	145.0
[M-H]-	177.068774	137.9
[M+NH4]+	196.109873	158.7
[M+K]+	217.039208	143.7
[M+H-H2O]+	161.073310	134.3
[M+HCOO]-	223.074251	153.3
[M+CH3COO]-	237.089901	180.8
[M+Na-2H]-	199.050716	141.3
[M]+	178.07550142	141.5
[M]-	178.07659858	141.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.