CID 15044800

133949-92-5

Structural Information

Molecular Formula
C23H42N4O2S2
SMILES
CCCCCCCCCCCCS(=O)(=O)CCCC1=NN=C2N1N=C(CS2)C(C)(C)C
InChI
InChI=1S/C23H42N4O2S2/c1-5-6-7-8-9-10-11-12-13-14-17-31(28,29)18-15-16-21-24-25-22-27(21)26-20(19-30-22)23(2,3)4/h5-19H2,1-4H3
InChIKey
BJPQRVFPWRBATG-UHFFFAOYSA-N
Compound name
6-tert-butyl-3-(3-dodecylsulfonylpropyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

470.27493 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.28221 218.4
[M+Na]+ 493.26415 223.4
[M-H]- 469.26765 215.8
[M+NH4]+ 488.30875 225.7
[M+K]+ 509.23809 216.6
[M+H-H2O]+ 453.27219 210.3
[M+HCOO]- 515.27313 220.1
[M+CH3COO]- 529.28878 233.4
[M+Na-2H]- 491.24960 215.5
[M]+ 470.27438 227.4
[M]- 470.27548 227.4
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.