CID 3057595

8-(n,n',n'-trimethylpiperaziniumpropyl)-8-methyl-8-azonium bicyclo(4.3.0)nonene-2 triiodide

Structural Information

Molecular Formula
C19H38N3
SMILES
C[N+]1(CC[N+](CC1)(C)CCC[N+]2(CC3CC=CCC3C2)C)C
InChI
InChI=1S/C19H38N3/c1-20(2)12-14-21(3,15-13-20)10-7-11-22(4)16-18-8-5-6-9-19(18)17-22/h5-6,18-19H,7-17H2,1-4H3/q+3
InChIKey
HQBORUXHHOTBEM-UHFFFAOYSA-N
Compound name
2-methyl-2-[3-(1,4,4-trimethylpiperazine-1,4-diium-1-yl)propyl]-1,3,3a,4,7,7a-hexahydroisoindol-2-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.30658 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.31386 175.2
[M+Na]+ 331.29580 178.6
[M-H]- 307.29930 177.5
[M+NH4]+ 326.34040 193.2
[M+K]+ 347.26974 159.1
[M+H-H2O]+ 291.30384 173.2
[M+HCOO]- 353.30478 184.2
[M+CH3COO]- 367.32043 189.7
[M+Na-2H]- 329.28125 182.8
[M]+ 308.30603 165.4
[M]- 308.30713 165.4
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.