PubChemLite - (1s,2r,5s)-5-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8h)-yl]-2-(2,4,5-trifluorophenyl)cyclohexanamine (C18H19F6N5)

Structural Information

Molecular Formula

SMILES

C1C[C@@H]([C@H](C[C@H]1N2CCN3C(=NN=C3C(F)(F)F)C2)N)C4=CC(=C(C=C4F)F)F

InChI

InChI=1S/C18H19F6N5/c19-12-7-14(21)13(20)6-11(12)10-2-1-9(5-15(10)25)28-3-4-29-16(8-28)26-27-17(29)18(22,23)24/h6-7,9-10,15H,1-5,8,25H2/t9-,10+,15-/m0/s1

InChIKey

CNKRZILQBKJWDS-WMFXKJRFSA-N

Compound name

(1S,2R,5S)-5-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine

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]+	420.16173	201.3
[M+Na]+	442.14367	210.1
[M-H]-	418.14717	198.6
[M+NH4]+	437.18827	208.5
[M+K]+	458.11761	201.1
[M+H-H2O]+	402.15171	185.3
[M+HCOO]-	464.15265	205.7
[M+CH3COO]-	478.16830	206.5
[M+Na-2H]-	440.12912	195.9
[M]+	419.15390	188.0
[M]-	419.15500	188.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

420.16173

201.3

[M+Na]+

442.14367

210.1

[M-H]-

418.14717

198.6

[M+NH4]+

437.18827

208.5

[M+K]+

458.11761

201.1

[M+H-H2O]+

402.15171

185.3

[M+HCOO]-

464.15265

205.7

[M+CH3COO]-

478.16830

206.5

[M+Na-2H]-

440.12912

195.9

[M]+

419.15390

188.0

[M]-

419.15500

188.0

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe