CID 3072223

141283-65-0

Structural Information

Molecular Formula
C12H15F3N4O4S2
SMILES
CCOC(=O)NC(=S)NC1=C(N=CC(=C1)C(F)(F)F)NS(=O)(=O)CC
InChI
InChI=1S/C12H15F3N4O4S2/c1-3-23-11(20)18-10(24)17-8-5-7(12(13,14)15)6-16-9(8)19-25(21,22)4-2/h5-6H,3-4H2,1-2H3,(H,16,19)(H2,17,18,20,24)
InChIKey
FHGAUGDCTIUYAW-UHFFFAOYSA-N
Compound name
ethyl N-[[2-(ethylsulfonylamino)-5-(trifluoromethyl)pyridin-3-yl]carbamothioyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.04868 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.05596 182.0
[M+Na]+ 423.03790 187.1
[M-H]- 399.04140 179.2
[M+NH4]+ 418.08250 190.9
[M+K]+ 439.01184 181.5
[M+H-H2O]+ 383.04594 171.4
[M+HCOO]- 445.04688 189.1
[M+CH3COO]- 459.06253 220.7
[M+Na-2H]- 421.02335 183.5
[M]+ 400.04813 181.0
[M]- 400.04923 181.0
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.