CID 384760

Nsc675196

Structural Information

Molecular Formula
C20H24F3N5O5S
SMILES
CCC(=O)NC(C(=O)OCC)(C(F)(F)F)NC1=CC=C(C=C1)S(=O)(=O)NC2=NC(=CC(=N2)C)C
InChI
InChI=1S/C20H24F3N5O5S/c1-5-16(29)27-19(20(21,22)23,17(30)33-6-2)26-14-7-9-15(10-8-14)34(31,32)28-18-24-12(3)11-13(4)25-18/h7-11,26H,5-6H2,1-4H3,(H,27,29)(H,24,25,28)
InChIKey
KLUIQDRJVHIQPX-UHFFFAOYSA-N
Compound name
ethyl 2-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-3,3,3-trifluoro-2-(propanoylamino)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

503.14502 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 504.15230 212.2
[M+Na]+ 526.13424 216.4
[M-H]- 502.13774 212.0
[M+NH4]+ 521.17884 215.3
[M+K]+ 542.10818 212.4
[M+H-H2O]+ 486.14228 200.1
[M+HCOO]- 548.14322 221.4
[M+CH3COO]- 562.15887 244.1
[M+Na-2H]- 524.11969 215.7
[M]+ 503.14447 212.9
[M]- 503.14557 212.9
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.