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
3
Annotation Hits

0
References

10
Patents

176.09679 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.104066 140.0
[M+Na]+ 199.086008 146.7
[M-H]- 175.089514 139.9
[M+NH4]+ 194.130613 161.2
[M+K]+ 215.059948 144.2
[M+H-H2O]+ 159.094050 136.2
[M+HCOO]- 221.094991 156.8
[M+CH3COO]- 235.110641 182.9
[M+Na-2H]- 197.071456 142.7
[M]+ 176.09624142 143.7
[M]- 176.09733858 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