CID 9887588

764667-65-4

Structural Information

Molecular Formula
C16H12F6N4O2
SMILES
C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)CC(=O)CC3=CC(=C(C=C3F)F)F
InChI
InChI=1S/C16H12F6N4O2/c17-10-6-12(19)11(18)4-8(10)3-9(27)5-14(28)25-1-2-26-13(7-25)23-24-15(26)16(20,21)22/h4,6H,1-3,5,7H2
InChIKey
QAEDTLFWHIEVPK-UHFFFAOYSA-N
Compound name
1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

283
Patents

406.08646 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.09374 187.4
[M+Na]+ 429.07568 191.5
[M+NH4]+ 424.12028 187.4
[M+K]+ 445.04962 189.8
[M-H]- 405.07918 180.0
[M+Na-2H]- 427.06113 186.2
[M]+ 406.08591 185.2
[M]- 406.08701 185.2
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