CID 108545

5-nonanone, 4-chloro-

Structural Information

Molecular Formula
C9H17ClO
SMILES
CCCCC(=O)C(CCC)Cl
InChI
InChI=1S/C9H17ClO/c1-3-5-7-9(11)8(10)6-4-2/h8H,3-7H2,1-2H3
InChIKey
CFVIJVUBUBDCKO-UHFFFAOYSA-N
Compound name
4-chlorononan-5-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

11
Patents

176.09679 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.10407 140.0
[M+Na]+ 199.08601 146.7
[M-H]- 175.08951 139.9
[M+NH4]+ 194.13061 161.2
[M+K]+ 215.05995 144.2
[M+H-H2O]+ 159.09405 136.2
[M+HCOO]- 221.09499 156.8
[M+CH3COO]- 235.11064 182.9
[M+Na-2H]- 197.07146 142.7
[M]+ 176.09624 143.7
[M]- 176.09734 143.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe