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]+ 227.119716 154.6
[M+Na]+ 249.101658 157.4
[M-H]- 225.105164 149.8
[M+NH4]+ 244.146263 180.3
[M+K]+ 265.075598 152.7
[M+H-H2O]+ 209.109700 149.7
[M+HCOO]- 271.110641 156.8
[M+CH3COO]- 285.126291 163.0
[M+Na-2H]- 247.087106 163.5
[M]+ 226.11189142 156.2
[M]- 226.11298858 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.