CID 3686351

1-(adamantan-1-yl)propan-2-one

Structural Information

Molecular Formula
C13H20O
SMILES
CC(=O)CC12CC3CC(C1)CC(C3)C2
InChI
InChI=1S/C13H20O/c1-9(14)5-13-6-10-2-11(7-13)4-12(3-10)8-13/h10-12H,2-8H2,1H3
InChIKey
AIDPAFBRBBMNEH-UHFFFAOYSA-N
Compound name
1-(1-adamantyl)propan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

43
Patents

192.15141 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.15869 147.7
[M+Na]+ 215.14063 149.5
[M-H]- 191.14413 143.0
[M+NH4]+ 210.18523 173.9
[M+K]+ 231.11457 146.4
[M+H-H2O]+ 175.14867 141.7
[M+HCOO]- 237.14961 154.0
[M+CH3COO]- 251.16526 156.5
[M+Na-2H]- 213.12608 157.1
[M]+ 192.15086 147.2
[M]- 192.15196 147.2
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

patents stripe