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 196.8
[M+Na]+ 458.10802 204.6
[M-H]- 434.11152 196.0
[M+NH4]+ 453.15262 202.7
[M+K]+ 474.08196 198.7
[M+H-H2O]+ 418.11606 184.9
[M+HCOO]- 480.11700 208.3
[M+CH3COO]- 494.13265 232.3
[M+Na-2H]- 456.09347 197.4
[M]+ 435.11825 196.0
[M]- 435.11935 196.0
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.