CID 3067072

80785-25-7

Structural Information

Molecular Formula
C17H24NO2
SMILES
CCCCC1=CC2=CC3=C(C=C2C1[N+](C)(C)C)OCO3
InChI
InChI=1S/C17H24NO2/c1-5-6-7-12-8-13-9-15-16(20-11-19-15)10-14(13)17(12)18(2,3)4/h8-10,17H,5-7,11H2,1-4H3/q+1
InChIKey
QUJBINWIEFCRSV-UHFFFAOYSA-N
Compound name
(6-butyl-7H-cyclopenta[f][1,3]benzodioxol-7-yl)-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

274.1807 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.18798 165.4
[M+Na]+ 297.16992 173.5
[M-H]- 273.17342 173.8
[M+NH4]+ 292.21452 185.7
[M+K]+ 313.14386 167.1
[M+H-H2O]+ 257.17796 163.8
[M+HCOO]- 319.17890 185.9
[M+CH3COO]- 333.19455 199.8
[M+Na-2H]- 295.15537 173.2
[M]+ 274.18015 169.9
[M]- 274.18125 169.9
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.