CID 17964

2906-84-5

Structural Information

Molecular Formula
C17H26NO3
SMILES
C[N+]1(CCCCCC1)CCOC2=CC=CC3=C2OCCO3
InChI
InChI=1S/C17H26NO3/c1-18(9-4-2-3-5-10-18)11-12-19-15-7-6-8-16-17(15)21-14-13-20-16/h6-8H,2-5,9-14H2,1H3/q+1
InChIKey
NDGZPGHSPWDYMT-UHFFFAOYSA-N
Compound name
1-[2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethyl]-1-methylazepan-1-ium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

292.19125 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.19853 167.7
[M+Na]+ 315.18047 169.7
[M-H]- 291.18397 174.4
[M+NH4]+ 310.22507 180.3
[M+K]+ 331.15441 166.9
[M+H-H2O]+ 275.18851 162.0
[M+HCOO]- 337.18945 180.2
[M+CH3COO]- 351.20510 194.6
[M+Na-2H]- 313.16592 175.2
[M]+ 292.19070 161.2
[M]- 292.19180 161.2
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.