PubChemLite - Pep07 (C21H22FN7O)

Structural Information

Molecular Formula

SMILES

CN1CCC(CC1)(C2=CC(=C(C=C2)C3=CC(=NN3)NC4=NC=C(N=C4)C#N)OC)F

InChI

InChI=1S/C21H22FN7O/c1-29-7-5-21(22,6-8-29)14-3-4-16(18(9-14)30-2)17-10-19(28-27-17)26-20-13-24-15(11-23)12-25-20/h3-4,9-10,12-13H,5-8H2,1-2H3,(H2,25,26,27,28)

InChIKey

KISVSPULDAHNHY-UHFFFAOYSA-N

Compound name

5-[[5-[4-(4-fluoro-1-methylpiperidin-4-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile

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]+	408.19426	190.8
[M+Na]+	430.17620	199.0
[M-H]-	406.17970	191.1
[M+NH4]+	425.22080	195.0
[M+K]+	446.15014	189.5
[M+H-H2O]+	390.18424	169.9
[M+HCOO]-	452.18518	200.0
[M+CH3COO]-	466.20083	195.7
[M+Na-2H]-	428.16165	190.7
[M]+	407.18643	180.7
[M]-	407.18753	180.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

408.19426

190.8

[M+Na]+

430.17620

199.0

[M-H]-

406.17970

191.1

[M+NH4]+

425.22080

195.0

[M+K]+

446.15014

189.5

[M+H-H2O]+

390.18424

169.9

[M+HCOO]-

452.18518

200.0

[M+CH3COO]-

466.20083

195.7

[M+Na-2H]-

428.16165

190.7

[M]+

407.18643

180.7

[M]-

407.18753

180.7

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

Pep07

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe