CID 368588

Nsc639684

Structural Information

Molecular Formula
C15H12N2O
SMILES
C1=CC=C(C=C1)CC2=C3C=CC=CC3=NNC2=O
InChI
InChI=1S/C15H12N2O/c18-15-13(10-11-6-2-1-3-7-11)12-8-4-5-9-14(12)16-17-15/h1-9H,10H2,(H,17,18)
InChIKey
HVTYMRBGEVMDRL-UHFFFAOYSA-N
Compound name
4-benzyl-2H-cinnolin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

236.09496 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.10224 152.0
[M+Na]+ 259.08418 161.4
[M-H]- 235.08768 155.8
[M+NH4]+ 254.12878 167.2
[M+K]+ 275.05812 154.9
[M+H-H2O]+ 219.09222 143.0
[M+HCOO]- 281.09316 172.0
[M+CH3COO]- 295.10881 163.9
[M+Na-2H]- 257.06963 160.9
[M]+ 236.09441 150.7
[M]- 236.09551 150.7
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

No patent data available for this compound.