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

4
Patents

270.9494 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.95668 134.3
[M+Na]+ 293.93862 137.4
[M-H]- 269.94212 129.7
[M+NH4]+ 288.98322 149.4
[M+K]+ 309.91256 139.3
[M+H-H2O]+ 253.94666 124.7
[M+HCOO]- 315.94760 151.2
[M+CH3COO]- 329.96325 143.9
[M+Na-2H]- 291.92407 131.8
[M]+ 270.94885 130.7
[M]- 270.94995 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