CID 45479694

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

Structural Information

Molecular Formula
C16H19F3N4O2
SMILES
CCC1=C(C(=NC(=N1)N)N)OCCCOC2=CC=CC=C2C(F)(F)F
InChI
InChI=1S/C16H19F3N4O2/c1-2-11-13(14(20)23-15(21)22-11)25-9-5-8-24-12-7-4-3-6-10(12)16(17,18)19/h3-4,6-7H,2,5,8-9H2,1H3,(H4,20,21,22,23)
InChIKey
HVKMGDGEKJADAB-UHFFFAOYSA-N
Compound name
6-ethyl-5-[3-[2-(trifluoromethyl)phenoxy]propoxy]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

356.146 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.15328 183.0
[M+Na]+ 379.13522 191.1
[M-H]- 355.13872 182.5
[M+NH4]+ 374.17982 192.4
[M+K]+ 395.10916 185.8
[M+H-H2O]+ 339.14326 170.7
[M+HCOO]- 401.14420 200.3
[M+CH3COO]- 415.15985 218.9
[M+Na-2H]- 377.12067 185.0
[M]+ 356.14545 180.8
[M]- 356.14655 180.8
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.