CID 242704

Heptyl trichloroacetate

Structural Information

Molecular Formula

C₉H₁₅Cl₃O₂

SMILES

CCCCCCCOC(=O)C(Cl)(Cl)Cl

InChI

InChI=1S/C9H15Cl3O2/c1-2-3-4-5-6-7-14-8(13)9(10,11)12/h2-7H2,1H3

InChIKey

RESXQXYZQVQEDT-UHFFFAOYSA-N

Compound name

heptyl 2,2,2-trichloroacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 260.01376 Da
Monoisotopic Mass: 4.8
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]+	261.02104	154.0
[M+Na]+	283.00298	161.7
[M-H]-	259.00648	152.6
[M+NH4]+	278.04758	172.3
[M+K]+	298.97692	156.8
[M+H-H2O]+	243.01102	151.9
[M+HCOO]-	305.01196	160.2
[M+CH3COO]-	319.02761	193.0
[M+Na-2H]-	280.98843	156.8
[M]+	260.01321	159.7
[M]-	260.01431	159.7

Literature stripe

literature stripe

Patent stripe

patents stripe