CID 3018793

Ethyl 7-chloro-2-oxoheptanoate

Structural Information

Molecular Formula
C9H15ClO3
SMILES
CCOC(=O)C(=O)CCCCCCl
InChI
InChI=1S/C9H15ClO3/c1-2-13-9(12)8(11)6-4-3-5-7-10/h2-7H2,1H3
InChIKey
YJJLIIMRHGRCFM-UHFFFAOYSA-N
Compound name
ethyl 7-chloro-2-oxoheptanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

115
Patents

206.07097 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.07825 144.1
[M+Na]+ 229.06019 151.1
[M-H]- 205.06369 144.0
[M+NH4]+ 224.10479 164.0
[M+K]+ 245.03413 149.0
[M+H-H2O]+ 189.06823 140.1
[M+HCOO]- 251.06917 161.7
[M+CH3COO]- 265.08482 185.2
[M+Na-2H]- 227.04564 146.9
[M]+ 206.07042 150.0
[M]- 206.07152 150.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe