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

literature stripe

Patent stripe

patents stripe