CID 67521265

1175272-54-4

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]+ 171.05530 136.4
[M+Na]+ 193.03724 148.6
[M-H]- 169.04074 138.1
[M+NH4]+ 188.08184 154.0
[M+K]+ 209.01118 142.6
[M+H-H2O]+ 153.04528 123.7
[M+HCOO]- 215.04622 154.5
[M+CH3COO]- 229.06187 148.4
[M+Na-2H]- 191.02269 144.4
[M]+ 170.04747 130.4
[M]- 170.04857 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