CID 53401202

7-bromo-1,3-dichloroisoquinoline

Structural Information

Molecular Formula
C9H4BrCl2N
SMILES
C1=CC(=CC2=C(N=C(C=C21)Cl)Cl)Br
InChI
InChI=1S/C9H4BrCl2N/c10-6-2-1-5-3-8(11)13-9(12)7(5)4-6/h1-4H
InChIKey
DVPABFNTLVFBQI-UHFFFAOYSA-N
Compound name
7-bromo-1,3-dichloroisoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

44
Patents

274.8904 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.89768 141.8
[M+Na]+ 297.87962 157.8
[M-H]- 273.88312 147.7
[M+NH4]+ 292.92422 163.5
[M+K]+ 313.85356 143.6
[M+H-H2O]+ 257.88766 143.4
[M+HCOO]- 319.88860 153.3
[M+CH3COO]- 333.90425 157.4
[M+Na-2H]- 295.86507 151.1
[M]+ 274.88985 163.5
[M]- 274.89095 163.5
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

patents stripe