CID 10931584

5,6,7,8-tetrahydroisoquinolin-5-one hydrochloride

Structural Information

Molecular Formula
C9H9NO
SMILES
C1CC2=C(C=CN=C2)C(=O)C1
InChI
InChI=1S/C9H9NO/c11-9-3-1-2-7-6-10-5-4-8(7)9/h4-6H,1-3H2
InChIKey
AGSMKBYNAKIVTB-UHFFFAOYSA-N
Compound name
7,8-dihydro-6H-isoquinolin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

149
Patents

147.06842 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 148.075696 127.2
[M+Na]+ 170.057638 135.2
[M-H]- 146.061144 130.2
[M+NH4]+ 165.102243 148.2
[M+K]+ 186.031578 132.8
[M+H-H2O]+ 130.065680 120.7
[M+HCOO]- 192.066621 147.9
[M+CH3COO]- 206.082271 174.3
[M+Na-2H]- 168.043086 136.1
[M]+ 147.06787142 124.6
[M]- 147.06896858 124.6
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