PubChemLite - 1111636-35-1 (C19H16F2N8)

Structural Information

Molecular Formula

SMILES

C1=CNC2=NC=C(C=C21)C3=NN(C=C3C4=NC(=NC=C4)NCCC#N)CC(F)F

InChI

InChI=1S/C19H16F2N8/c20-16(21)11-29-10-14(15-3-7-25-19(27-15)24-5-1-4-22)17(28-29)13-8-12-2-6-23-18(12)26-9-13/h2-3,6-10,16H,1,5,11H2,(H,23,26)(H,24,25,27)

InChIKey

HFYMVDKBZONUOJ-UHFFFAOYSA-N

Compound name

3-[[4-[1-(2,2-difluoroethyl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propanenitrile

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]+	395.15388	181.0
[M+Na]+	417.13582	190.8
[M-H]-	393.13932	177.9
[M+NH4]+	412.18042	185.4
[M+K]+	433.10976	181.3
[M+H-H2O]+	377.14386	159.8
[M+HCOO]-	439.14480	191.9
[M+CH3COO]-	453.16045	186.6
[M+Na-2H]-	415.12127	181.4
[M]+	394.14605	174.6
[M]-	394.14715	174.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

395.15388

181.0

[M+Na]+

417.13582

190.8

[M-H]-

393.13932

177.9

[M+NH4]+

412.18042

185.4

[M+K]+

433.10976

181.3

[M+H-H2O]+

377.14386

159.8

[M+HCOO]-

439.14480

191.9

[M+CH3COO]-

453.16045

186.6

[M+Na-2H]-

415.12127

181.4

[M]+

394.14605

174.6

[M]-

394.14715

174.6

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

1111636-35-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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