CID 46708

64047-54-7

Structural Information

Molecular Formula
C17H25N3O
SMILES
CC(=O)NC1=C[N+](=CC2=CC=CC=C21)CCC[N+](C)(C)C
InChI
InChI=1S/C17H24N3O/c1-14(21)18-17-13-19(10-7-11-20(2,3)4)12-15-8-5-6-9-16(15)17/h5-6,8-9,12-13H,7,10-11H2,1-4H3/q+1/p+1
InChIKey
JEZDVEIRTFWXCG-UHFFFAOYSA-O
Compound name
3-(4-acetamidoisoquinolin-2-ium-2-yl)propyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

287.19977 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.207046 168.1
[M+Na]+ 310.188988 173.8
[M-H]- 286.192494 172.7
[M+NH4]+ 305.233593 183.3
[M+K]+ 326.162928 159.8
[M+H-H2O]+ 270.197030 165.7
[M+HCOO]- 332.197971 188.7
[M+CH3COO]- 346.213621 198.6
[M+Na-2H]- 308.174436 179.5
[M]+ 287.19922142 167.8
[M]- 287.20031858 167.8
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.