CID 3467675

554438-92-5

Structural Information

Molecular Formula
C14H20N4O2S
SMILES
CCOC(=O)CC1=NN2C(=NN=C2SC1)C3CCCCC3
InChI
InChI=1S/C14H20N4O2S/c1-2-20-12(19)8-11-9-21-14-16-15-13(18(14)17-11)10-6-4-3-5-7-10/h10H,2-9H2,1H3
InChIKey
FJDFNAAQHNGPSI-UHFFFAOYSA-N
Compound name
ethyl 2-(3-cyclohexyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

308.1307 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.13798 171.2
[M+Na]+ 331.11992 177.4
[M-H]- 307.12342 172.6
[M+NH4]+ 326.16452 183.8
[M+K]+ 347.09386 173.7
[M+H-H2O]+ 291.12796 162.0
[M+HCOO]- 353.12890 180.1
[M+CH3COO]- 367.14455 180.0
[M+Na-2H]- 329.10537 170.2
[M]+ 308.13015 171.0
[M]- 308.13125 171.0
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

No patent data available for this compound.