CID 4122133

3-et-1-(2-(2-methoxycarbonylmethyl-1h-indol-3-yl)-ethyl)-pyridinium, perchlorate

Structural Information

Molecular Formula
C20H23N2O2
SMILES
CCC1=C[N+](=CC=C1)CCC2=C(NC3=CC=CC=C32)CC(=O)OC
InChI
InChI=1S/C20H23N2O2/c1-3-15-7-6-11-22(14-15)12-10-17-16-8-4-5-9-18(16)21-19(17)13-20(23)24-2/h4-9,11,14,21H,3,10,12-13H2,1-2H3/q+1
InChIKey
AAJGBNBJDVNFCT-UHFFFAOYSA-N
Compound name
methyl 2-[3-[2-(3-ethylpyridin-1-ium-1-yl)ethyl]-1H-indol-2-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

323.17596 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.18324 181.9
[M+Na]+ 346.16518 190.0
[M-H]- 322.16868 186.1
[M+NH4]+ 341.20978 195.4
[M+K]+ 362.13912 178.3
[M+H-H2O]+ 306.17322 175.4
[M+HCOO]- 368.17416 201.2
[M+CH3COO]- 382.18981 200.0
[M+Na-2H]- 344.15063 186.5
[M]+ 323.17541 184.4
[M]- 323.17651 184.4
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.