CID 3072263

Brn 4881360

Structural Information

Molecular Formula
C13H10N6OS
SMILES
COC1=CC=C(C=C1)N2C=NN3C2=NC4=C(C3=S)C=NN4
InChI
InChI=1S/C13H10N6OS/c1-20-9-4-2-8(3-5-9)18-7-15-19-12(21)10-6-14-17-11(10)16-13(18)19/h2-7H,1H3,(H,14,17)
InChIKey
QMKLTYOWSWWWPN-UHFFFAOYSA-N
Compound name
10-(4-methoxyphenyl)-1,5,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraene-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

298.0637 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.07098 164.9
[M+Na]+ 321.05292 181.5
[M+NH4]+ 316.09752 171.8
[M+K]+ 337.02686 176.2
[M-H]- 297.05642 166.4
[M+Na-2H]- 319.03837 171.7
[M]+ 298.06315 168.2
[M]- 298.06425 168.2
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.