CID 86709800

5-oxo-5,6,7,8-tetrahydroquinoline-2-carbonitrile

Structural Information

Molecular Formula
C10H8N2O
SMILES
C1CC2=C(C=CC(=N2)C#N)C(=O)C1
InChI
InChI=1S/C10H8N2O/c11-6-7-4-5-8-9(12-7)2-1-3-10(8)13/h4-5H,1-3H2
InChIKey
DRUKTSLDCFAWHF-UHFFFAOYSA-N
Compound name
5-oxo-7,8-dihydro-6H-quinoline-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

72
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 134.9
[M+Na]+ 195.052878 145.7
[M-H]- 171.056384 137.4
[M+NH4]+ 190.097483 153.0
[M+K]+ 211.026818 140.7
[M+H-H2O]+ 155.060920 122.0
[M+HCOO]- 217.061861 151.9
[M+CH3COO]- 231.077511 192.1
[M+Na-2H]- 193.038326 141.9
[M]+ 172.06311142 128.1
[M]- 172.06420858 128.1
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