CID 3078639

122033-04-9

Structural Information

Molecular Formula
C14H9N3S2
SMILES
C1=CC=C2C(=C1)C3=NN=CN3C4=C(S2)C=CC(=C4)S
InChI
InChI=1S/C14H9N3S2/c18-9-5-6-13-11(7-9)17-8-15-16-14(17)10-3-1-2-4-12(10)19-13/h1-8,18H
InChIKey
GZARPHHQXRHNDY-UHFFFAOYSA-N
Compound name
13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene-17-thiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

283.0238 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.03108 161.9
[M+Na]+ 306.01302 173.8
[M-H]- 282.01652 166.4
[M+NH4]+ 301.05762 179.2
[M+K]+ 321.98696 171.0
[M+H-H2O]+ 266.02106 156.2
[M+HCOO]- 328.02200 171.3
[M+CH3COO]- 342.03765 173.3
[M+Na-2H]- 303.99847 165.9
[M]+ 283.02325 163.9
[M]- 283.02435 163.9
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.