PubChemLite - Ask1-in-6 (C17H14F4N6O2)

Structural Information

Molecular Formula

SMILES

C[C@@H](C(F)(F)F)N1C=NN=C1C2=NC(=CC=C2)NC(=O)C3=C(N=CC(=C3)F)OC

InChI

InChI=1S/C17H14F4N6O2/c1-9(17(19,20)21)27-8-23-26-14(27)12-4-3-5-13(24-12)25-15(28)11-6-10(18)7-22-16(11)29-2/h3-9H,1-2H3,(H,24,25,28)/t9-/m0/s1

InChIKey

MXOCTLMVBIGSKH-VIFPVBQESA-N

Compound name

5-fluoro-2-methoxy-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]pyridin-2-yl]pyridine-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]+	411.11873	191.1
[M+Na]+	433.10067	200.3
[M-H]-	409.10417	190.7
[M+NH4]+	428.14527	196.1
[M+K]+	449.07461	194.1
[M+H-H2O]+	393.10871	176.3
[M+HCOO]-	455.10965	203.4
[M+CH3COO]-	469.12530	224.8
[M+Na-2H]-	431.08612	191.6
[M]+	410.11090	188.8
[M]-	410.11200	188.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.11873

191.1

[M+Na]+

433.10067

200.3

[M-H]-

409.10417

190.7

[M+NH4]+

428.14527

196.1

[M+K]+

449.07461

194.1

[M+H-H2O]+

393.10871

176.3

[M+HCOO]-

455.10965

203.4

[M+CH3COO]-

469.12530

224.8

[M+Na-2H]-

431.08612

191.6

[M]+

410.11090

188.8

[M]-

410.11200

188.8

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

Ask1-in-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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