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

12
Patents

172.06366 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.070936 136.5
[M+Na]+ 195.052878 146.9
[M-H]- 171.056384 137.7
[M+NH4]+ 190.097483 153.9
[M+K]+ 211.026818 141.2
[M+H-H2O]+ 155.060920 123.9
[M+HCOO]- 217.061861 152.1
[M+CH3COO]- 231.077511 147.7
[M+Na-2H]- 193.038326 143.0
[M]+ 172.06311142 128.0
[M]- 172.06420858 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