CID 44882

N-hexylpilocarpinium iodide

Structural Information

Molecular Formula
C17H29N2O2
SMILES
CCCCCC[N+]1(C=NC=C1CC2COC(=O)C2CC)C
InChI
InChI=1S/C17H29N2O2/c1-4-6-7-8-9-19(3)13-18-11-15(19)10-14-12-21-17(20)16(14)5-2/h11,13-14,16H,4-10,12H2,1-3H3/q+1
InChIKey
AITWPAPBIUURPZ-UHFFFAOYSA-N
Compound name
3-ethyl-4-[(3-hexyl-3-methylimidazol-3-ium-4-yl)methyl]oxolan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

293.2229 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.23018 170.4
[M+Na]+ 316.21212 177.1
[M-H]- 292.21562 174.9
[M+NH4]+ 311.25672 187.7
[M+K]+ 332.18606 169.3
[M+H-H2O]+ 276.22016 166.0
[M+HCOO]- 338.22110 189.1
[M+CH3COO]- 352.23675 196.7
[M+Na-2H]- 314.19757 172.5
[M]+ 293.22235 172.6
[M]- 293.22345 172.6
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.