CID 105905

3,4-methylenedioxybenzyl hexaminium chloride

Structural Information

Molecular Formula
C14H19N4O2
SMILES
C1N2CN3CN1C[N+](C2)(C3)CC4=CC5=C(C=C4)OCO5
InChI
InChI=1S/C14H19N4O2/c1-2-13-14(20-11-19-13)3-12(1)4-18-8-15-5-16(9-18)7-17(6-15)10-18/h1-3H,4-11H2/q+1
InChIKey
BTLKPZFHMWSNLP-UHFFFAOYSA-N
Compound name
1-(1,3-benzodioxol-5-ylmethyl)-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

275.1508 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.15808 145.4
[M+Na]+ 298.14002 148.7
[M-H]- 274.14352 141.1
[M+NH4]+ 293.18462 162.4
[M+K]+ 314.11396 142.0
[M+H-H2O]+ 258.14806 136.1
[M+HCOO]- 320.14900 146.2
[M+CH3COO]- 334.16465 152.8
[M+Na-2H]- 296.12547 158.4
[M]+ 275.15025 145.7
[M]- 275.15135 145.7
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.