CID 3020439

Ethyl 2-chlorohexanoate

Structural Information

Molecular Formula

C₈H₁₅ClO₂

SMILES

CCCCC(C(=O)OCC)Cl

InChI

InChI=1S/C8H15ClO2/c1-3-5-6-7(9)8(10)11-4-2/h7H,3-6H2,1-2H3

InChIKey

XNHUSSQEMIESJC-UHFFFAOYSA-N

Compound name

ethyl 2-chlorohexanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
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	138.3
[M+Na]+	201.065268	145.4
[M-H]-	177.068774	138.4
[M+NH4]+	196.109873	159.5
[M+K]+	217.039208	143.7
[M+H-H2O]+	161.073310	134.6
[M+HCOO]-	223.074251	155.7
[M+CH3COO]-	237.089901	181.2
[M+Na-2H]-	199.050716	141.5
[M]+	178.07550142	143.0
[M]-	178.07659858	143.0

Literature stripe

literature stripe

Patent stripe

patents stripe