PubChemLite - Methanone, ((6s)-1-(5-fluoro-2-pyrimidinyl)-1,4,6,7-tetrahydro-6-methyl-5h-1,2,3-triazolo(4,5-c)pyridin-5-yl)(3-fluoro-2-(trifluoromethyl)-4-pyridinyl)- (C17H12F5N7O)

Structural Information

Molecular Formula

SMILES

C[C@H]1CC2=C(CN1C(=O)C3=C(C(=NC=C3)C(F)(F)F)F)N=NN2C4=NC=C(C=N4)F

InChI

InChI=1S/C17H12F5N7O/c1-8-4-12-11(26-27-29(12)16-24-5-9(18)6-25-16)7-28(8)15(30)10-2-3-23-14(13(10)19)17(20,21)22/h2-3,5-6,8H,4,7H2,1H3/t8-/m0/s1

InChIKey

LMDWZBQISRTEBH-QMMMGPOBSA-N

Compound name

[(6S)-1-(5-fluoropyrimidin-2-yl)-6-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-[3-fluoro-2-(trifluoromethyl)pyridin-4-yl]methanone

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]+	426.10964	202.0
[M+Na]+	448.09158	213.8
[M-H]-	424.09508	198.6
[M+NH4]+	443.13618	205.1
[M+K]+	464.06552	204.4
[M+H-H2O]+	408.09962	185.4
[M+HCOO]-	470.10056	206.7
[M+CH3COO]-	484.11621	207.7
[M+Na-2H]-	446.07703	200.4
[M]+	425.10181	196.4
[M]-	425.10291	196.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

426.10964

202.0

[M+Na]+

448.09158

213.8

[M-H]-

424.09508

198.6

[M+NH4]+

443.13618

205.1

[M+K]+

464.06552

204.4

[M+H-H2O]+

408.09962

185.4

[M+HCOO]-

470.10056

206.7

[M+CH3COO]-

484.11621

207.7

[M+Na-2H]-

446.07703

200.4

[M]+

425.10181

196.4

[M]-

425.10291

196.4

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

Methanone, ((6s)-1-(5-fluoro-2-pyrimidinyl)-1,4,6,7-tetrahydro-6-methyl-5h-1,2,3-triazolo(4,5-c)pyridin-5-yl)(3-fluoro-2-(trifluoromethyl)-4-pyridinyl)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe