PubChemLite - Chembl1774054 (C20H20F2N6O)

Structural Information

Molecular Formula

SMILES

C[C@@H](C1=CC=C(C=C1)F)NC2=NC(=C(C=C2C#N)F)NC3=CC(=NN3)OC(C)C

InChI

InChI=1S/C20H20F2N6O/c1-11(2)29-18-9-17(27-28-18)25-20-16(22)8-14(10-23)19(26-20)24-12(3)13-4-6-15(21)7-5-13/h4-9,11-12H,1-3H3,(H3,24,25,26,27,28)/t12-/m0/s1

InChIKey

QRAQXWWNHQMCBH-LBPRGKRZSA-N

Compound name

5-fluoro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-[(3-propan-2-yloxy-1H-pyrazol-5-yl)amino]pyridine-3-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]+	399.17394	190.9
[M+Na]+	421.15588	198.5
[M-H]-	397.15938	190.8
[M+NH4]+	416.20048	196.5
[M+K]+	437.12982	191.5
[M+H-H2O]+	381.16392	171.4
[M+HCOO]-	443.16486	204.0
[M+CH3COO]-	457.18051	234.8
[M+Na-2H]-	419.14133	188.9
[M]+	398.16611	182.8
[M]-	398.16721	182.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

399.17394

190.9

[M+Na]+

421.15588

198.5

[M-H]-

397.15938

190.8

[M+NH4]+

416.20048

196.5

[M+K]+

437.12982

191.5

[M+H-H2O]+

381.16392

171.4

[M+HCOO]-

443.16486

204.0

[M+CH3COO]-

457.18051

234.8

[M+Na-2H]-

419.14133

188.9

[M]+

398.16611

182.8

[M]-

398.16721

182.8

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

Chembl1774054

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe