CID 147075611

Relutrigine

Structural Information

Molecular Formula
C15H11F6N5O2
SMILES
CCOC(C1=NN=C2N1C=C(N=C2)C3=CC(=C(N=C3)OCC(F)(F)F)F)(F)F
InChI
InChI=1S/C15H11F6N5O2/c1-2-28-15(20,21)13-25-24-11-5-22-10(6-26(11)13)8-3-9(16)12(23-4-8)27-7-14(17,18)19/h3-6H,2,7H2,1H3
InChIKey
BFXBSYMVTNEFRF-UHFFFAOYSA-N
Compound name
3-[ethoxy(difluoro)methyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)pyridin-3-yl]-[1,2,4]triazolo[4,3-a]pyrazine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

12
Patents

407.0817 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.08898 190.6
[M+Na]+ 430.07092 203.3
[M-H]- 406.07442 185.7
[M+NH4]+ 425.11552 197.6
[M+K]+ 446.04486 196.4
[M+H-H2O]+ 390.07896 175.4
[M+HCOO]- 452.07990 200.1
[M+CH3COO]- 466.09555 221.1
[M+Na-2H]- 428.05637 194.3
[M]+ 407.08115 189.8
[M]- 407.08225 189.8
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