CID 80085

Emetonium

Structural Information

Molecular Formula
C20H28NO
SMILES
CC[N+](C)(CC)CCOC(C1=CC=CC=C1)C2=CC=CC=C2
InChI
InChI=1S/C20H28NO/c1-4-21(3,5-2)16-17-22-20(18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,20H,4-5,16-17H2,1-3H3/q+1
InChIKey
IHFMXHPNVAVTCJ-UHFFFAOYSA-N
Compound name
2-benzhydryloxyethyl-diethyl-methylazanium
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

80
Patents

298.2171 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.22438 175.4
[M+Na]+ 321.20632 178.7
[M-H]- 297.20982 182.3
[M+NH4]+ 316.25092 190.4
[M+K]+ 337.18026 169.9
[M+H-H2O]+ 281.21436 169.5
[M+HCOO]- 343.21530 197.3
[M+CH3COO]- 357.23095 204.2
[M+Na-2H]- 319.19177 182.5
[M]+ 298.21655 176.3
[M]- 298.21765 176.3
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