CID 384762

Nsc675198

Structural Information

Molecular Formula
C18H20F3N5O5S
SMILES
CCC(=O)NC(C(=O)OCC)(C(F)(F)F)NC1=CC=C(C=C1)S(=O)(=O)NC2=NC=CC=N2
InChI
InChI=1S/C18H20F3N5O5S/c1-3-14(27)25-17(18(19,20)21,15(28)31-4-2)24-12-6-8-13(9-7-12)32(29,30)26-16-22-10-5-11-23-16/h5-11,24H,3-4H2,1-2H3,(H,25,27)(H,22,23,26)
InChIKey
XYGOTTPSAUZKGN-UHFFFAOYSA-N
Compound name
ethyl 3,3,3-trifluoro-2-(propanoylamino)-2-[4-(pyrimidin-2-ylsulfamoyl)anilino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

475.11374 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 476.12102 202.2
[M+Na]+ 498.10296 205.8
[M-H]- 474.10646 201.7
[M+NH4]+ 493.14756 205.9
[M+K]+ 514.07690 201.9
[M+H-H2O]+ 458.11100 190.1
[M+HCOO]- 520.11194 212.3
[M+CH3COO]- 534.12759 235.7
[M+Na-2H]- 496.08841 208.0
[M]+ 475.11319 201.5
[M]- 475.11429 201.5
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.