CID 3048091

9h-pyrido(3,4-b)indolium, 2-(3-(diethylmethylammonio)propyl)-1-methyl-, dibromide

Structural Information

Molecular Formula
C20H29N3
SMILES
CC[N+](C)(CC)CCC[N+]1=C(C2=C(C=C1)C3=CC=CC=C3N2)C
InChI
InChI=1S/C20H28N3/c1-5-23(4,6-2)15-9-13-22-14-12-18-17-10-7-8-11-19(17)21-20(18)16(22)3/h7-8,10-12,14H,5-6,9,13,15H2,1-4H3/q+1/p+1
InChIKey
LUJJNOUFUSOMCO-UHFFFAOYSA-O
Compound name
diethyl-methyl-[3-(1-methyl-9H-pyrido[3,4-b]indol-2-ium-2-yl)propyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.23615 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.24343 179.5
[M+Na]+ 334.22537 187.3
[M-H]- 310.22887 182.8
[M+NH4]+ 329.26997 195.2
[M+K]+ 350.19931 170.5
[M+H-H2O]+ 294.23341 176.6
[M+HCOO]- 356.23435 197.7
[M+CH3COO]- 370.25000 200.5
[M+Na-2H]- 332.21082 190.1
[M]+ 311.23560 180.9
[M]- 311.23670 180.9
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.