CID 3162033

1-(adamantan-1-yl)-3-chloropropan-2-one

Structural Information

Molecular Formula
C13H19ClO
SMILES
C1C2CC3CC1CC(C2)(C3)CC(=O)CCl
InChI
InChI=1S/C13H19ClO/c14-8-12(15)7-13-4-9-1-10(5-13)3-11(2-9)6-13/h9-11H,1-8H2
InChIKey
QPVCZVHBGHYCAS-UHFFFAOYSA-N
Compound name
1-(1-adamantyl)-3-chloropropan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

226.11244 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.11972 154.6
[M+Na]+ 249.10166 157.4
[M-H]- 225.10516 149.8
[M+NH4]+ 244.14626 180.3
[M+K]+ 265.07560 152.7
[M+H-H2O]+ 209.10970 149.7
[M+HCOO]- 271.11064 156.8
[M+CH3COO]- 285.12629 163.0
[M+Na-2H]- 247.08711 163.5
[M]+ 226.11189 156.2
[M]- 226.11299 156.2
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

No patent data available for this compound.