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 160.0
[M+Na]+ 289.08082 175.0
[M-H]- 265.08432 162.2
[M+NH4]+ 284.12542 173.8
[M+K]+ 305.05476 167.8
[M+H-H2O]+ 249.08886 150.2
[M+HCOO]- 311.08980 179.2
[M+CH3COO]- 325.10545 172.2
[M+Na-2H]- 287.06627 166.0
[M]+ 266.09105 164.3
[M]- 266.09215 164.3
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.