PubChemLite - Jnj-39393406 (C19H18F2N6O3)

Structural Information

Molecular Formula

SMILES

CN(C)C(=O)CCN1C(=NC(=N1)NC2=CC3=C(C=C2)OC(O3)(F)F)C4=CC=NC=C4

InChI

InChI=1S/C19H18F2N6O3/c1-26(2)16(28)7-10-27-17(12-5-8-22-9-6-12)24-18(25-27)23-13-3-4-14-15(11-13)30-19(20,21)29-14/h3-6,8-9,11H,7,10H2,1-2H3,(H,23,25)

InChIKey

IURMHZBQEYNQOH-UHFFFAOYSA-N

Compound name

3-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-5-pyridin-4-yl-1,2,4-triazol-1-yl]-N,N-dimethylpropanamide

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]+	417.14812	193.5
[M+Na]+	439.13006	202.2
[M-H]-	415.13356	200.3
[M+NH4]+	434.17466	201.9
[M+K]+	455.10400	200.1
[M+H-H2O]+	399.13810	181.3
[M+HCOO]-	461.13904	210.4
[M+CH3COO]-	475.15469	202.8
[M+Na-2H]-	437.11551	194.8
[M]+	416.14029	196.7
[M]-	416.14139	196.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.14812

193.5

[M+Na]+

439.13006

202.2

[M-H]-

415.13356

200.3

[M+NH4]+

434.17466

201.9

[M+K]+

455.10400

200.1

[M+H-H2O]+

399.13810

181.3

[M+HCOO]-

461.13904

210.4

[M+CH3COO]-

475.15469

202.8

[M+Na-2H]-

437.11551

194.8

[M]+

416.14029

196.7

[M]-

416.14139

196.7

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

Jnj-39393406

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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