CID 68094126

1-oxo-1,2,3,4-tetrahydroisoquinoline-7-carbonitrile

Structural Information

Molecular Formula
C10H8N2O
SMILES
C1CNC(=O)C2=C1C=CC(=C2)C#N
InChI
InChI=1S/C10H8N2O/c11-6-7-1-2-8-3-4-12-10(13)9(8)5-7/h1-2,5H,3-4H2,(H,12,13)
InChIKey
XDOWUVZONFUECH-UHFFFAOYSA-N
Compound name
1-oxo-3,4-dihydro-2H-isoquinoline-7-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

172.06366 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.07094 136.5
[M+Na]+ 195.05288 146.9
[M-H]- 171.05638 137.7
[M+NH4]+ 190.09748 153.9
[M+K]+ 211.02682 141.2
[M+H-H2O]+ 155.06092 123.9
[M+HCOO]- 217.06186 152.2
[M+CH3COO]- 231.07751 147.7
[M+Na-2H]- 193.03833 143.0
[M]+ 172.06311 128.0
[M]- 172.06421 128.0
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