PubChemLite - Chembl566728 (C19H17F3N6O3)

Structural Information

Molecular Formula

SMILES

CC1=NON=C1C(=O)NC2CCCC3=C2C=NN3C4=CC=C(C=C4)NC(=O)C(F)(F)F

InChI

InChI=1S/C19H17F3N6O3/c1-10-16(27-31-26-10)17(29)25-14-3-2-4-15-13(14)9-23-28(15)12-7-5-11(6-8-12)24-18(30)19(20,21)22/h5-9,14H,2-4H2,1H3,(H,24,30)(H,25,29)

InChIKey

APBPQHDQKUSHHL-UHFFFAOYSA-N

Compound name

4-methyl-N-[1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]-4,5,6,7-tetrahydroindazol-4-yl]-1,2,5-oxadiazole-3-carboxamide

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]+	435.13868	195.9
[M+Na]+	457.12062	203.5
[M-H]-	433.12412	199.8
[M+NH4]+	452.16522	202.4
[M+K]+	473.09456	199.3
[M+H-H2O]+	417.12866	183.5
[M+HCOO]-	479.12960	209.8
[M+CH3COO]-	493.14525	229.7
[M+Na-2H]-	455.10607	196.5
[M]+	434.13085	194.1
[M]-	434.13195	194.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.13868

195.9

[M+Na]+

457.12062

203.5

[M-H]-

433.12412

199.8

[M+NH4]+

452.16522

202.4

[M+K]+

473.09456

199.3

[M+H-H2O]+

417.12866

183.5

[M+HCOO]-

479.12960

209.8

[M+CH3COO]-

493.14525

229.7

[M+Na-2H]-

455.10607

196.5

[M]+

434.13085

194.1

[M]-

434.13195

194.1

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

Chembl566728

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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