CID 57439900

6-bromo-1-oxo-1,2-dihydroisoquinoline-4-sulfonyl chloride

Structural Information

Molecular Formula
C9H5BrClNO3S
SMILES
C1=CC2=C(C=C1Br)C(=CNC2=O)S(=O)(=O)Cl
InChI
InChI=1S/C9H5BrClNO3S/c10-5-1-2-6-7(3-5)8(16(11,14)15)4-12-9(6)13/h1-4H,(H,12,13)
InChIKey
FTJUXLZAEKFPGR-UHFFFAOYSA-N
Compound name
6-bromo-1-oxo-2H-isoquinoline-4-sulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

320.8862 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.893476 144.7
[M+Na]+ 343.875418 160.6
[M-H]- 319.878924 150.7
[M+NH4]+ 338.920023 164.1
[M+K]+ 359.849358 146.4
[M+H-H2O]+ 303.883460 146.7
[M+HCOO]- 365.884401 154.7
[M+CH3COO]- 379.900051 193.9
[M+Na-2H]- 341.860866 153.2
[M]+ 320.88565142 167.7
[M]- 320.88674858 167.7
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

patents stripe