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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	390.134776	188.2
[M+Na]+	412.116718	196.4
[M-H]-	388.120224	183.9
[M+NH4]+	407.161323	196.5
[M+K]+	428.090658	189.8
[M+H-H2O]+	372.124760	174.2
[M+HCOO]-	434.125701	196.0
[M+CH3COO]-	448.141351	221.6
[M+Na-2H]-	410.102166	185.9
[M]+	389.12695142	180.2
[M]-	389.12804858	180.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe