CID 3072260

Brn 4880598

Structural Information

Molecular Formula
C12H7ClN6O
SMILES
C1=CC=C(C(=C1)N2C=NN3C2=NC4=C(C3=O)C=NN4)Cl
InChI
InChI=1S/C12H7ClN6O/c13-8-3-1-2-4-9(8)18-6-15-19-11(20)7-5-14-17-10(7)16-12(18)19/h1-6H,(H,14,17)
InChIKey
RZAFQWJPBTYLAY-UHFFFAOYSA-N
Compound name
10-(2-chlorophenyl)-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

286.037 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.04428 161.0
[M+Na]+ 309.02622 176.9
[M-H]- 285.02972 162.8
[M+NH4]+ 304.07082 174.7
[M+K]+ 325.00016 168.9
[M+H-H2O]+ 269.03426 150.9
[M+HCOO]- 331.03520 175.7
[M+CH3COO]- 345.05085 173.1
[M+Na-2H]- 307.01167 167.0
[M]+ 286.03645 166.7
[M]- 286.03755 166.7
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.