CID 3057587

4-diethylmethylammoniumethyl-4-methyl-4-azoniumtricyclo(5.2.1.0(sup 2,6))decene-8 diiodide

Structural Information

Molecular Formula
C17H32N2
SMILES
CC[N+](C)(CC)CC[N+]1(CC2C3CC(C2C1)C=C3)C
InChI
InChI=1S/C17H32N2/c1-5-18(3,6-2)9-10-19(4)12-16-14-7-8-15(11-14)17(16)13-19/h7-8,14-17H,5-6,9-13H2,1-4H3/q+2
InChIKey
IJEHMNPWEISWIB-UHFFFAOYSA-N
Compound name
diethyl-methyl-[2-(4-methyl-4-azoniatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

264.25656 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.26384 167.9
[M+Na]+ 287.24578 173.6
[M-H]- 263.24928 171.6
[M+NH4]+ 282.29038 193.1
[M+K]+ 303.21972 159.9
[M+H-H2O]+ 247.25382 168.2
[M+HCOO]- 309.25476 185.4
[M+CH3COO]- 323.27041 193.9
[M+Na-2H]- 285.23123 174.6
[M]+ 264.25601 166.5
[M]- 264.25711 166.5
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.