CID 11058413

2,2-dithiobis-8-fluoro-5-methoxy-(1,2,4)-triazolo-(1,5-c)pyrimidine

Structural Information

Molecular Formula
C12H8F2N8O2S2
SMILES
COC1=NC=C(C2=NC(=NN21)SSC3=NN4C(=N3)C(=CN=C4OC)F)F
InChI
InChI=1S/C12H8F2N8O2S2/c1-23-11-15-3-5(13)7-17-9(19-21(7)11)25-26-10-18-8-6(14)4-16-12(24-2)22(8)20-10/h3-4H,1-2H3
InChIKey
GPLNTMXPTRLWIE-UHFFFAOYSA-N
Compound name
8-fluoro-2-[(8-fluoro-5-methoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)disulfanyl]-5-methoxy-[1,2,4]triazolo[1,5-c]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

398.01797 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.02525 180.1
[M+Na]+ 421.00719 198.8
[M-H]- 397.01069 180.0
[M+NH4]+ 416.05179 189.0
[M+K]+ 436.98113 191.0
[M+H-H2O]+ 381.01523 172.5
[M+HCOO]- 443.01617 187.8
[M+CH3COO]- 457.03182 190.6
[M+Na-2H]- 418.99264 180.1
[M]+ 398.01742 191.3
[M]- 398.01852 191.3
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