CID 155858885

4-bromo-1-ethynylisoquinoline

Structural Information

Molecular Formula
C11H6BrN
SMILES
C#CC1=NC=C(C2=CC=CC=C21)Br
InChI
InChI=1S/C11H6BrN/c1-2-11-9-6-4-3-5-8(9)10(12)7-13-11/h1,3-7H
InChIKey
BXVPJRQAJYEHBV-UHFFFAOYSA-N
Compound name
4-bromo-1-ethynylisoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

230.96835 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.97563 139.8
[M+Na]+ 253.95757 155.2
[M-H]- 229.96107 142.9
[M+NH4]+ 249.00217 159.0
[M+K]+ 269.93151 141.2
[M+H-H2O]+ 213.96561 133.8
[M+HCOO]- 275.96655 156.8
[M+CH3COO]- 289.98220 153.4
[M+Na-2H]- 251.94302 148.3
[M]+ 230.96780 151.4
[M]- 230.96890 151.4
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.