CID 45479264

2,4-diamino-6-ethyl-5,3'-(2-trifluoromethyl-4-sulphonamidophenoxy)prop-1'-yloxypyrimidine

Structural Information

Molecular Formula
C16H20F3N5O4S
SMILES
CCC1=C(C(=NC(=N1)N)N)OCCCOC2=C(C=C(C=C2)S(=O)(=O)N)C(F)(F)F
InChI
InChI=1S/C16H20F3N5O4S/c1-2-11-13(14(20)24-15(21)23-11)28-7-3-6-27-12-5-4-9(29(22,25)26)8-10(12)16(17,18)19/h4-5,8H,2-3,6-7H2,1H3,(H2,22,25,26)(H4,20,21,23,24)
InChIKey
YPZHSOSGSVUVIV-UHFFFAOYSA-N
Compound name
4-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]-3-(trifluoromethyl)benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

435.1188 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.12608 192.1
[M+Na]+ 458.10802 197.2
[M+NH4]+ 453.15262 192.9
[M+K]+ 474.08196 193.8
[M-H]- 434.11152 188.6
[M+Na-2H]- 456.09347 193.8
[M]+ 435.11825 191.6
[M]- 435.11935 191.6
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.