CID 47252

In 270

Structural Information

Molecular Formula
C15H21BrN2
SMILES
C[N+](C)(C)CCC[N+]1=CC2=CC=CC=C2C(=C1)Br
InChI
InChI=1S/C15H21BrN2/c1-18(2,3)10-6-9-17-11-13-7-4-5-8-14(13)15(16)12-17/h4-5,7-8,11-12H,6,9-10H2,1-3H3/q+2
InChIKey
IEZIXPSESDQUFG-UHFFFAOYSA-N
Compound name
3-(4-bromoisoquinolin-2-ium-2-yl)propyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.0888 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.09608 168.5
[M+Na]+ 331.07802 179.0
[M-H]- 307.08152 175.8
[M+NH4]+ 326.12262 187.2
[M+K]+ 347.05196 157.4
[M+H-H2O]+ 291.08606 172.3
[M+HCOO]- 353.08700 187.1
[M+CH3COO]- 367.10265 196.9
[M+Na-2H]- 329.06347 181.2
[M]+ 308.08825 187.3
[M]- 308.08935 187.3
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.