PubChemLite - A-690344 (C22H31F3N6O2)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)NC1=O)CCCCN2CCN(CC2)C3=NC(=NC(=C3)C(F)(F)F)C(C)(C)C

InChI

InChI=1S/C22H31F3N6O2/c1-15-14-31(20(33)28-18(15)32)8-6-5-7-29-9-11-30(12-10-29)17-13-16(22(23,24)25)26-19(27-17)21(2,3)4/h13-14H,5-12H2,1-4H3,(H,28,32,33)

InChIKey

LRAYIUHUAWSEDX-UHFFFAOYSA-N

Compound name

1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-5-methylpyrimidine-2,4-dione

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]+	469.25334	222.8
[M+Na]+	491.23528	230.4
[M-H]-	467.23878	219.4
[M+NH4]+	486.27988	222.3
[M+K]+	507.20922	221.4
[M+H-H2O]+	451.24332	207.8
[M+HCOO]-	513.24426	225.4
[M+CH3COO]-	527.25991	234.3
[M+Na-2H]-	489.22073	221.0
[M]+	468.24551	217.9
[M]-	468.24661	217.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.25334

222.8

[M+Na]+

491.23528

230.4

[M-H]-

467.23878

219.4

[M+NH4]+

486.27988

222.3

[M+K]+

507.20922

221.4

[M+H-H2O]+

451.24332

207.8

[M+HCOO]-

513.24426

225.4

[M+CH3COO]-

527.25991

234.3

[M+Na-2H]-

489.22073

221.0

[M]+

468.24551

217.9

[M]-

468.24661

217.9

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

A-690344

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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