CID 40992

54099-11-5

Structural Information

Molecular Formula
C20H36NO2
SMILES
CC[N+](CC)(CC)CCOC(=O)CC12CC3CC(C1)CC(C3)C2
InChI
InChI=1S/C20H36NO2/c1-4-21(5-2,6-3)7-8-23-19(22)15-20-12-16-9-17(13-20)11-18(10-16)14-20/h16-18H,4-15H2,1-3H3/q+1
InChIKey
QJHWPRUSWSQJNI-UHFFFAOYSA-N
Compound name
2-[2-(1-adamantyl)acetyl]oxyethyl-triethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

322.2746 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.28188 184.1
[M+Na]+ 345.26382 182.3
[M-H]- 321.26732 179.1
[M+NH4]+ 340.30842 205.2
[M+K]+ 361.23776 174.4
[M+H-H2O]+ 305.27186 179.9
[M+HCOO]- 367.27280 188.4
[M+CH3COO]- 381.28845 215.1
[M+Na-2H]- 343.24927 194.1
[M]+ 322.27405 186.2
[M]- 322.27515 186.2
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

No patent data available for this compound.