CID 166532451

Stx-478

Structural Information

Molecular Formula
C16H12F5N5O2
SMILES
CC1=C(OC2=C1C=C(C=C2F)F)[C@H](C(F)(F)F)NC(=O)NC3=CN=C(N=C3)N
InChI
InChI=1S/C16H12F5N5O2/c1-6-9-2-7(17)3-10(18)12(9)28-11(6)13(16(19,20)21)26-15(27)25-8-4-23-14(22)24-5-8/h2-5,13H,1H3,(H2,22,23,24)(H2,25,26,27)/t13-/m1/s1
InChIKey
LGPNQALKGDDVBD-CYBMUJFWSA-N
Compound name
1-(2-aminopyrimidin-5-yl)-3-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

13
Patents

401.09113 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.09841 181.7
[M+Na]+ 424.08035 187.0
[M+NH4]+ 419.12495 182.8
[M+K]+ 440.05429 185.9
[M-H]- 400.08385 178.3
[M+Na-2H]- 422.06580 182.8
[M]+ 401.09058 180.8
[M]- 401.09168 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

literature stripe

Patent stripe

patents stripe