CID 84709517

1379339-67-9

Structural Information

Molecular Formula
C9H5BrClNO
SMILES
C1=CC2=C(C=C1Cl)C(=CNC2=O)Br
InChI
InChI=1S/C9H5BrClNO/c10-8-4-12-9(13)6-2-1-5(11)3-7(6)8/h1-4H,(H,12,13)
InChIKey
QYAIIHFJARBPTD-UHFFFAOYSA-N
Compound name
4-bromo-6-chloro-2H-isoquinolin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

256.9243 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.931576 140.0
[M+Na]+ 279.913518 155.2
[M-H]- 255.917024 145.4
[M+NH4]+ 274.958123 161.2
[M+K]+ 295.887458 141.3
[M+H-H2O]+ 239.921560 141.2
[M+HCOO]- 301.922501 155.3
[M+CH3COO]- 315.938151 155.6
[M+Na-2H]- 277.898966 149.5
[M]+ 256.92375142 159.9
[M]- 256.92484858 159.9
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