CID 67521265

3-oxo-2,3-dihydroisoquinoline-8-carbonitrile

Structural Information

Molecular Formula
C10H6N2O
SMILES
C1=CC2=CC(=O)NC=C2C(=C1)C#N
InChI
InChI=1S/C10H6N2O/c11-5-8-3-1-2-7-4-10(13)12-6-9(7)8/h1-4,6H,(H,12,13)
InChIKey
RVZLKUMTAUGENW-UHFFFAOYSA-N
Compound name
3-oxo-2H-isoquinoline-8-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

170.04802 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.055296 136.4
[M+Na]+ 193.037238 148.6
[M-H]- 169.040744 138.1
[M+NH4]+ 188.081843 154.0
[M+K]+ 209.011178 142.6
[M+H-H2O]+ 153.045280 123.7
[M+HCOO]- 215.046221 154.5
[M+CH3COO]- 229.061871 148.4
[M+Na-2H]- 191.022686 144.4
[M]+ 170.04747142 130.4
[M]- 170.04856858 130.4
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