767340-03-4 (C16H13F6N5O)

Structural Information

Molecular Formula

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

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]+	406.109696	191.1
[M+Na]+	428.091638	200.7
[M-H]-	404.095144	186.0
[M+NH4]+	423.136243	199.0
[M+K]+	444.065578	193.0
[M+H-H2O]+	388.099680	176.7
[M+HCOO]-	450.100621	198.1
[M+CH3COO]-	464.116271	224.2
[M+Na-2H]-	426.077086	187.5
[M]+	405.10187142	181.6
[M]-	405.10296858	181.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

406.109696

191.1

[M+Na]+

428.091638

200.7

[M-H]-

404.095144

186.0

[M+NH4]+

423.136243

199.0

[M+K]+

444.065578

193.0

[M+H-H2O]+

388.099680

176.7

[M+HCOO]-

450.100621

198.1

[M+CH3COO]-

464.116271

224.2

[M+Na-2H]-

426.077086

187.5

[M]+

405.10187142

181.6

[M]-

405.10296858

181.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

767340-03-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe