CID 29986152

767340-03-4

Structural Information

Molecular Formula
C16H13F6N5O
SMILES
C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)/C=C(/CC3=CC(=C(C=C3F)F)F)\N
InChI
InChI=1S/C16H13F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4-6H,1-3,7,23H2/b9-5-
InChIKey
RLSFDUAUKXKPCZ-UITAMQMPSA-N
Compound name
(Z)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)but-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

314
Patents

405.10242 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.10970 183.6
[M+Na]+ 428.09164 187.2
[M+NH4]+ 423.13624 183.6
[M+K]+ 444.06558 185.8
[M-H]- 404.09514 176.7
[M+Na-2H]- 426.07709 182.6
[M]+ 405.10187 181.4
[M]- 405.10297 181.4
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