CID 3072257

Brn 4878225

Structural Information

Molecular Formula
C13H10N6O
SMILES
CC1=CC=C(C=C1)N2C=NN3C2=NC4=C(C3=O)C=NN4
InChI
InChI=1S/C13H10N6O/c1-8-2-4-9(5-3-8)18-7-15-19-12(20)10-6-14-17-11(10)16-13(18)19/h2-7H,1H3,(H,14,17)
InChIKey
DHXQGGSSFZWLDA-UHFFFAOYSA-N
Compound name
10-(4-methylphenyl)-1,5,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

266.0916 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.09888 157.8
[M+Na]+ 289.08082 174.7
[M+NH4]+ 284.12542 164.4
[M+K]+ 305.05476 171.8
[M-H]- 265.08432 158.9
[M+Na-2H]- 287.06627 165.5
[M]+ 266.09105 160.5
[M]- 266.09215 160.5
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.