CID 3053058

69467-09-0

Structural Information

Molecular Formula
C12H9N3O2S
SMILES
CSC1=NC(=C(N=N1)C2=CC=CO2)C3=CC=CO3
InChI
InChI=1S/C12H9N3O2S/c1-18-12-13-10(8-4-2-6-16-8)11(14-15-12)9-5-3-7-17-9/h2-7H,1H3
InChIKey
SERAYZIPJKSYSO-UHFFFAOYSA-N
Compound name
5,6-bis(furan-2-yl)-3-methylsulfanyl-1,2,4-triazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

5
Patents

259.04153 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.048806 152.8
[M+Na]+ 282.030748 165.9
[M-H]- 258.034254 162.2
[M+NH4]+ 277.075353 167.7
[M+K]+ 298.004688 164.2
[M+H-H2O]+ 242.038790 145.7
[M+HCOO]- 304.039731 172.6
[M+CH3COO]- 318.055381 167.2
[M+Na-2H]- 280.016196 155.5
[M]+ 259.04098142 160.4
[M]- 259.04207858 160.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe