CID 20628269

1334244-24-4

Structural Information

Molecular Formula
C16H16F5N5O
SMILES
C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)CC(CC3=CC(=C(C=C3)F)F)N
InChI
InChI=1S/C16H16F5N5O/c17-11-2-1-9(6-12(11)18)5-10(22)7-14(27)25-3-4-26-13(8-25)23-24-15(26)16(19,20)21/h1-2,6,10H,3-5,7-8,22H2
InChIKey
VZQYRRVZSLWCAA-UHFFFAOYSA-N
Compound name
3-amino-4-(3,4-difluorophenyl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

389.1275 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.13478 188.2
[M+Na]+ 412.11672 196.4
[M-H]- 388.12022 183.9
[M+NH4]+ 407.16132 196.5
[M+K]+ 428.09066 189.8
[M+H-H2O]+ 372.12476 174.2
[M+HCOO]- 434.12570 196.0
[M+CH3COO]- 448.14135 221.6
[M+Na-2H]- 410.10217 185.9
[M]+ 389.12695 180.2
[M]- 389.12805 180.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe