CID 150896

1196-38-9

Structural Information

Molecular Formula
C9H9NO
SMILES
C1CNC(=O)C2=CC=CC=C21
InChI
InChI=1S/C9H9NO/c11-9-8-4-2-1-3-7(8)5-6-10-9/h1-4H,5-6H2,(H,10,11)
InChIKey
YWPMKTWUFVOFPL-UHFFFAOYSA-N
Compound name
3,4-dihydro-2H-isoquinolin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

13
References

5772
Patents

147.06842 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 148.075696 127.8
[M+Na]+ 170.057638 135.5
[M-H]- 146.061144 129.4
[M+NH4]+ 165.102243 148.1
[M+K]+ 186.031578 132.1
[M+H-H2O]+ 130.065680 121.7
[M+HCOO]- 192.066621 147.1
[M+CH3COO]- 206.082271 140.8
[M+Na-2H]- 168.043086 136.3
[M]+ 147.06787142 123.4
[M]- 147.06896858 123.4
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