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 166.0
[M+Na]+ 321.05292 182.3
[M-H]- 297.05642 168.8
[M+NH4]+ 316.09752 179.8
[M+K]+ 337.02686 174.9
[M+H-H2O]+ 281.06096 158.3
[M+HCOO]- 343.06190 181.2
[M+CH3COO]- 357.07755 178.2
[M+Na-2H]- 319.03837 169.4
[M]+ 298.06315 173.1
[M]- 298.06425 173.1
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.