CID 9887588

1-[5,6-dihydro-3-(trifluoromethyl)-1,2,4-triazolo[4,3-a]pyrazin-7(8h)-yl]-4-(2,4,5-trifluorophenyl)-1,3-butanedione

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
2
Annotation Hits

0
References

294
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 189.9
[M+Na]+ 429.07568 200.0
[M-H]- 405.07918 185.1
[M+NH4]+ 424.12028 198.0
[M+K]+ 445.04962 193.2
[M+H-H2O]+ 389.08372 175.4
[M+HCOO]- 451.08466 196.4
[M+CH3COO]- 465.10031 222.5
[M+Na-2H]- 427.06113 186.6
[M]+ 406.08591 183.3
[M]- 406.08701 183.3
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