CID 17750650

4-iodo-1,2-dihydroisoquinolin-1-one

Structural Information

Molecular Formula
C9H6INO
SMILES
C1=CC=C2C(=C1)C(=CNC2=O)I
InChI
InChI=1S/C9H6INO/c10-8-5-11-9(12)7-4-2-1-3-6(7)8/h1-5H,(H,11,12)
InChIKey
NUAKXGUCEWBUNE-UHFFFAOYSA-N
Compound name
4-iodo-2H-isoquinolin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

270.9494 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.956676 134.3
[M+Na]+ 293.938618 137.4
[M-H]- 269.942124 129.7
[M+NH4]+ 288.983223 149.4
[M+K]+ 309.912558 139.3
[M+H-H2O]+ 253.946660 124.7
[M+HCOO]- 315.947601 151.2
[M+CH3COO]- 329.963251 143.9
[M+Na-2H]- 291.924066 131.8
[M]+ 270.94885142 130.7
[M]- 270.94994858 130.7
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