CID 3025134

102207-29-4

Structural Information

Molecular Formula
C21H28NO
SMILES
C[N+]1(CCCC(C1)COC(C2=CC=CC=C2)C3=CC=CC=C3)C
InChI
InChI=1S/C21H28NO/c1-22(2)15-9-10-18(16-22)17-23-21(19-11-5-3-6-12-19)20-13-7-4-8-14-20/h3-8,11-14,18,21H,9-10,15-17H2,1-2H3/q+1
InChIKey
PSSLYVUTAGTCOX-UHFFFAOYSA-N
Compound name
3-(benzhydryloxymethyl)-1,1-dimethylpiperidin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.2171 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.22438 179.6
[M+Na]+ 333.20632 182.5
[M-H]- 309.20982 186.5
[M+NH4]+ 328.25092 193.7
[M+K]+ 349.18026 172.3
[M+H-H2O]+ 293.21436 172.0
[M+HCOO]- 355.21530 195.8
[M+CH3COO]- 369.23095 199.5
[M+Na-2H]- 331.19177 184.1
[M]+ 310.21655 174.2
[M]- 310.21765 174.2
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.