CID 3072256

Brn 4876906

Structural Information

Molecular Formula
C12H8N6O
SMILES
C1=CC=C(C=C1)N2C=NN3C2=NC4=C(C3=O)C=NN4
InChI
InChI=1S/C12H8N6O/c19-11-9-6-13-16-10(9)15-12-17(7-14-18(11)12)8-4-2-1-3-5-8/h1-7H,(H,13,16)
InChIKey
ORYOEOFSALXTAH-UHFFFAOYSA-N
Compound name
10-phenyl-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

252.07596 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.08324 154.2
[M+Na]+ 275.06518 168.7
[M-H]- 251.06868 156.1
[M+NH4]+ 270.10978 168.2
[M+K]+ 291.03912 161.8
[M+H-H2O]+ 235.07322 144.3
[M+HCOO]- 297.07416 173.8
[M+CH3COO]- 311.08981 166.5
[M+Na-2H]- 273.05063 161.6
[M]+ 252.07541 157.7
[M]- 252.07651 157.7
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.