CID 368589

Nsc639685

Structural Information

Molecular Formula
C16H14N2O
SMILES
CC1=CC=C(C=C1)CC2=C3C=CC=CC3=NNC2=O
InChI
InChI=1S/C16H14N2O/c1-11-6-8-12(9-7-11)10-14-13-4-2-3-5-15(13)17-18-16(14)19/h2-9H,10H2,1H3,(H,18,19)
InChIKey
FLLIVBQNLWXIAJ-UHFFFAOYSA-N
Compound name
4-[(4-methylphenyl)methyl]-2H-cinnolin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

250.11061 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.11789 157.0
[M+Na]+ 273.09983 166.9
[M-H]- 249.10333 161.0
[M+NH4]+ 268.14443 171.9
[M+K]+ 289.07377 160.3
[M+H-H2O]+ 233.10787 148.0
[M+HCOO]- 295.10881 176.6
[M+CH3COO]- 309.12446 168.8
[M+Na-2H]- 271.08528 164.6
[M]+ 250.11006 156.5
[M]- 250.11116 156.5
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.