CID 6447069

(e)-1-(2-((3-(1h-indol-3-yl)-1-oxo-2-propenyl)oxy)ethyl)-1-methylpiperidinium iodide

Structural Information

Molecular Formula
C19H25N2O2
SMILES
C[N+]1(CCCCC1)CCOC(=O)/C=C/C2=CNC3=CC=CC=C32
InChI
InChI=1S/C19H24N2O2/c1-21(11-5-2-6-12-21)13-14-23-19(22)10-9-16-15-20-18-8-4-3-7-17(16)18/h3-4,7-10,15H,2,5-6,11-14H2,1H3/p+1
InChIKey
AQEJTHBVVLKWDQ-UHFFFAOYSA-O
Compound name
2-(1-methylpiperidin-1-ium-1-yl)ethyl (E)-3-(1H-indol-3-yl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.1916 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.19888 177.7
[M+Na]+ 336.18082 182.7
[M-H]- 312.18432 180.5
[M+NH4]+ 331.22542 193.0
[M+K]+ 352.15476 171.2
[M+H-H2O]+ 296.18886 171.3
[M+HCOO]- 358.18980 193.2
[M+CH3COO]- 372.20545 193.6
[M+Na-2H]- 334.16627 182.3
[M]+ 313.19105 173.8
[M]- 313.19215 173.8
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.