CID 19667

Bephenium

Structural Information

Molecular Formula
C17H22NO
SMILES
C[N+](C)(CCOC1=CC=CC=C1)CC2=CC=CC=C2
InChI
InChI=1S/C17H22NO/c1-18(2,15-16-9-5-3-6-10-16)13-14-19-17-11-7-4-8-12-17/h3-12H,13-15H2,1-2H3/q+1
InChIKey
AVWWVJUMXRXPNF-UHFFFAOYSA-N
Compound name
benzyl-dimethyl-(2-phenoxyethyl)azanium
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

10
References

3153
Patents

256.17014 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.17742 161.3
[M+Na]+ 279.15936 166.3
[M-H]- 255.16286 168.8
[M+NH4]+ 274.20396 178.1
[M+K]+ 295.13330 157.7
[M+H-H2O]+ 239.16740 156.0
[M+HCOO]- 301.16834 185.3
[M+CH3COO]- 315.18399 194.5
[M+Na-2H]- 277.14481 171.3
[M]+ 256.16959 161.8
[M]- 256.17069 161.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe