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

7
Patents

320.8862 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.89348 144.7
[M+Na]+ 343.87542 160.6
[M-H]- 319.87892 150.7
[M+NH4]+ 338.92002 164.1
[M+K]+ 359.84936 146.4
[M+H-H2O]+ 303.88346 146.7
[M+HCOO]- 365.88440 154.7
[M+CH3COO]- 379.90005 193.9
[M+Na-2H]- 341.86087 153.2
[M]+ 320.88565 167.7
[M]- 320.88675 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