CID 108544

3-chloro-4-heptanone

Structural Information

Molecular Formula
C7H13ClO
SMILES
CCCC(=O)C(CC)Cl
InChI
InChI=1S/C7H13ClO/c1-3-5-7(9)6(8)4-2/h6H,3-5H2,1-2H3
InChIKey
ONHHYBUXHMRHFZ-UHFFFAOYSA-N
Compound name
3-chloroheptan-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

30
Patents

148.06549 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 149.07277 130.5
[M+Na]+ 171.05471 138.0
[M-H]- 147.05821 130.7
[M+NH4]+ 166.09931 152.8
[M+K]+ 187.02865 136.1
[M+H-H2O]+ 131.06275 127.2
[M+HCOO]- 193.06369 148.0
[M+CH3COO]- 207.07934 176.9
[M+Na-2H]- 169.04016 134.3
[M]+ 148.06494 133.4
[M]- 148.06604 133.4
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