CID 133649132

1,4,8-tribromoisoquinoline

Structural Information

Molecular Formula
C9H4Br3N
SMILES
C1=CC2=C(C(=C1)Br)C(=NC=C2Br)Br
InChI
InChI=1S/C9H4Br3N/c10-6-3-1-2-5-7(11)4-13-9(12)8(5)6/h1-4H
InChIKey
XIVSWMZFTZYMLB-UHFFFAOYSA-N
Compound name
1,4,8-tribromoisoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.7894 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.79668 135.0
[M+Na]+ 385.77862 143.9
[M-H]- 361.78212 140.7
[M+NH4]+ 380.82322 150.0
[M+K]+ 401.75256 129.5
[M+H-H2O]+ 345.78666 150.8
[M+HCOO]- 407.78760 145.1
[M+CH3COO]- 421.80325 147.0
[M+Na-2H]- 383.76407 142.5
[M]+ 362.78885 176.3
[M]- 362.78995 176.3
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.