CID 11729603

166524-75-0

Structural Information

Molecular Formula
C14H12F2N8O2S2
SMILES
CCOC1=NC(=CC2=NC(=NN21)SSC3=NN4C(=N3)C=C(N=C4OCC)F)F
InChI
InChI=1S/C14H12F2N8O2S2/c1-3-25-13-17-7(15)5-9-19-11(21-23(9)13)27-28-12-20-10-6-8(16)18-14(26-4-2)24(10)22-12/h5-6H,3-4H2,1-2H3
InChIKey
SZEFAGSXNXVNDB-UHFFFAOYSA-N
Compound name
5-ethoxy-2-[(5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)disulfanyl]-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

426.04926 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.05654 187.5
[M+Na]+ 449.03848 205.2
[M-H]- 425.04198 187.1
[M+NH4]+ 444.08308 195.3
[M+K]+ 465.01242 197.1
[M+H-H2O]+ 409.04652 179.5
[M+HCOO]- 471.04746 194.6
[M+CH3COO]- 485.06311 197.2
[M+Na-2H]- 447.02393 186.7
[M]+ 426.04871 199.2
[M]- 426.04981 199.2
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

patents stripe