CID 4586585

Methyl 8-chloro-8-oxooctanoate

Structural Information

Molecular Formula
C9H15ClO3
SMILES
COC(=O)CCCCCCC(=O)Cl
InChI
InChI=1S/C9H15ClO3/c1-13-9(12)7-5-3-2-4-6-8(10)11/h2-7H2,1H3
InChIKey
RKUPOLBFJIEWBZ-UHFFFAOYSA-N
Compound name
methyl 8-chloro-8-oxooctanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

378
Patents

206.07097 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.07825 143.7
[M+Na]+ 229.06019 153.5
[M+NH4]+ 224.10479 150.4
[M+K]+ 245.03413 148.1
[M-H]- 205.06369 141.8
[M+Na-2H]- 227.04564 146.0
[M]+ 206.07042 144.5
[M]- 206.07152 144.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

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