CID 52938379

Pf-04957325

Structural Information

Molecular Formula
C14H15F3N8OS
SMILES
C1CO[C@H](CN1CC2=NC=CS2)CN3C4=NC(=NC(=C4N=N3)N)C(F)(F)F
InChI
InChI=1S/C14H15F3N8OS/c15-14(16,17)13-20-11(18)10-12(21-13)25(23-22-10)6-8-5-24(2-3-26-8)7-9-19-1-4-27-9/h1,4,8H,2-3,5-7H2,(H2,18,20,21)/t8-/m1/s1
InChIKey
VNLPYEMGHGDRRZ-MRVPVSSYSA-N
Compound name
3-[[(2R)-4-(1,3-thiazol-2-ylmethyl)morpholin-2-yl]methyl]-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

4
Patents

400.10416 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.11144 186.5
[M+Na]+ 423.09338 198.1
[M-H]- 399.09688 186.5
[M+NH4]+ 418.13798 192.0
[M+K]+ 439.06732 191.9
[M+H-H2O]+ 383.10142 174.7
[M+HCOO]- 445.10236 192.3
[M+CH3COO]- 459.11801 194.2
[M+Na-2H]- 421.07883 184.9
[M]+ 400.10361 185.5
[M]- 400.10471 185.5
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