CID 197842

Adiphenine methyl bromide

Structural Information

Molecular Formula
C21H28NO2
SMILES
CC[N+](C)(CC)CCOC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2
InChI
InChI=1S/C21H28NO2/c1-4-22(3,5-2)16-17-24-21(23)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
KKSJQQXZULJWIM-UHFFFAOYSA-N
Compound name
2-(2,2-diphenylacetyl)oxyethyl-diethyl-methylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

44
Patents

326.212 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.21928 182.5
[M+Na]+ 349.20122 185.3
[M-H]- 325.20472 189.4
[M+NH4]+ 344.24582 196.1
[M+K]+ 365.17516 176.8
[M+H-H2O]+ 309.20926 176.4
[M+HCOO]- 371.21020 203.4
[M+CH3COO]- 385.22585 208.1
[M+Na-2H]- 347.18667 188.0
[M]+ 326.21145 183.6
[M]- 326.21255 183.6
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.