PubChemLite - 1082949-67-4 (C21H19F4N7)

Structural Information

Molecular Formula

SMILES

CN1C=C(N=C1C2CCN(CC2)C3=NC=NC4=C3C=NN4)C5=CC(=C(C=C5)F)C(F)(F)F

InChI

InChI=1S/C21H19F4N7/c1-31-10-17(13-2-3-16(22)15(8-13)21(23,24)25)29-19(31)12-4-6-32(7-5-12)20-14-9-28-30-18(14)26-11-27-20/h2-3,8-12H,4-7H2,1H3,(H,26,27,28,30)

InChIKey

FYXRSVDHGLUMHB-UHFFFAOYSA-N

Compound name

4-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-1H-pyrazolo[3,4-d]pyrimidine

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]+	446.17110	195.9
[M+Na]+	468.15304	205.6
[M+NH4]+	463.19764	197.9
[M+K]+	484.12698	203.9
[M-H]-	444.15654	193.6
[M+Na-2H]-	466.13849	200.2
[M]+	445.16327	196.2
[M]-	445.16437	196.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

446.17110

195.9

[M+Na]+

468.15304

205.6

[M+NH4]+

463.19764

197.9

[M+K]+

484.12698

203.9

[M-H]-

444.15654

193.6

[M+Na-2H]-

466.13849

200.2

[M]+

445.16327

196.2

[M]-

445.16437

196.2

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

1082949-67-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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