CID 2775569

[3-(1-adamantyl)-3-oxopropyl](trimethyl)ammonium iodide

Structural Information

Molecular Formula
C16H28NO
SMILES
C[N+](C)(C)CCC(=O)C12CC3CC(C1)CC(C3)C2
InChI
InChI=1S/C16H28NO/c1-17(2,3)5-4-15(18)16-9-12-6-13(10-16)8-14(7-12)11-16/h12-14H,4-11H2,1-3H3/q+1
InChIKey
WZWZGDIHWVUCAZ-UHFFFAOYSA-N
Compound name
[3-(1-adamantyl)-3-oxopropyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

250.21709 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.22437 162.3
[M+Na]+ 273.20631 162.4
[M-H]- 249.20981 158.4
[M+NH4]+ 268.25091 186.4
[M+K]+ 289.18025 154.8
[M+H-H2O]+ 233.21435 158.9
[M+HCOO]- 295.21529 168.0
[M+CH3COO]- 309.23094 202.5
[M+Na-2H]- 271.19176 174.2
[M]+ 250.21654 161.9
[M]- 250.21764 161.9
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