PubChemLite - Refchem:914206 (C24H29F3N6O)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC(=NC(=N1)N2CCN3C(=NN=C3C4=CC=C(C=C4)OC(F)(F)F)C2)C(C)(C)C

InChI

InChI=1S/C24H29F3N6O/c1-22(2,3)17-13-18(23(4,5)6)29-21(28-17)32-11-12-33-19(14-32)30-31-20(33)15-7-9-16(10-8-15)34-24(25,26)27/h7-10,13H,11-12,14H2,1-6H3

InChIKey

KELNXHBJTXCXSN-UHFFFAOYSA-N

Compound name

7-(4,6-ditert-butylpyrimidin-2-yl)-3-[4-(trifluoromethoxy)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine

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]+	475.24278	224.8
[M+Na]+	497.22472	233.0
[M-H]-	473.22822	224.4
[M+NH4]+	492.26932	227.5
[M+K]+	513.19866	225.4
[M+H-H2O]+	457.23276	210.3
[M+HCOO]-	519.23370	228.1
[M+CH3COO]-	533.24935	237.1
[M+Na-2H]-	495.21017	225.1
[M]+	474.23495	222.3
[M]-	474.23605	222.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.24278

224.8

[M+Na]+

497.22472

233.0

[M-H]-

473.22822

224.4

[M+NH4]+

492.26932

227.5

[M+K]+

513.19866

225.4

[M+H-H2O]+

457.23276

210.3

[M+HCOO]-

519.23370

228.1

[M+CH3COO]-

533.24935

237.1

[M+Na-2H]-

495.21017

225.1

[M]+

474.23495

222.3

[M]-

474.23605

222.3

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

Refchem:914206

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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