CID 95732358

5-bromo-1-(piperazin-1-yl)isoquinoline dihydrochloride

Structural Information

Molecular Formula
C13H14BrN3
SMILES
C1CN(CCN1)C2=NC=CC3=C2C=CC=C3Br
InChI
InChI=1S/C13H14BrN3/c14-12-3-1-2-11-10(12)4-5-16-13(11)17-8-6-15-7-9-17/h1-5,15H,6-9H2
InChIKey
WIXAPHCCZLLAQL-UHFFFAOYSA-N
Compound name
5-bromo-1-piperazin-1-ylisoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

291.0371 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.044376 159.0
[M+Na]+ 314.026318 168.5
[M-H]- 290.029824 163.0
[M+NH4]+ 309.070923 174.3
[M+K]+ 330.000258 155.6
[M+H-H2O]+ 274.034360 156.7
[M+HCOO]- 336.035301 171.7
[M+CH3COO]- 350.050951 170.6
[M+Na-2H]- 312.011766 166.6
[M]+ 291.03655142 171.7
[M]- 291.03764858 171.7
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.