CID 514101

Chembl16419

Structural Information

Molecular Formula
C9H9NO2
SMILES
C1C2=CC=CC=C2CN(C1=O)O
InChI
InChI=1S/C9H9NO2/c11-9-5-7-3-1-2-4-8(7)6-10(9)12/h1-4,12H,5-6H2
InChIKey
YOZVVRFEIGPQPK-UHFFFAOYSA-N
Compound name
2-hydroxy-1,4-dihydroisoquinolin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1
Patents

163.06332 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.07060 130.9
[M+Na]+ 186.05254 139.4
[M-H]- 162.05604 132.8
[M+NH4]+ 181.09714 150.8
[M+K]+ 202.02648 136.5
[M+H-H2O]+ 146.06058 124.8
[M+HCOO]- 208.06152 150.3
[M+CH3COO]- 222.07717 174.9
[M+Na-2H]- 184.03799 138.6
[M]+ 163.06277 128.3
[M]- 163.06387 128.3
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

No patent data available for this compound.