PubChemLite - 1-[(1s,5r)-6-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-azabicyclo[3.1.1]heptan-3-yl]-2-(2-methyl-1,2,4-triazol-3-yl)ethanone (C19H19ClN6O2)

Structural Information

Molecular Formula

SMILES

CN1C(=NC=N1)CC(=O)N2C[C@H]3C[C@@H](C2)C3C4=NC(=NO4)C5=CC=C(C=C5)Cl

InChI

InChI=1S/C19H19ClN6O2/c1-25-15(21-10-22-25)7-16(27)26-8-12-6-13(9-26)17(12)19-23-18(24-28-19)11-2-4-14(20)5-3-11/h2-5,10,12-13,17H,6-9H2,1H3/t12-,13+,17?

InChIKey

NBUNRYPBHDQLPS-MPYYAJLASA-N

Compound name

1-[(1R,5S)-6-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-azabicyclo[3.1.1]heptan-3-yl]-2-(2-methyl-1,2,4-triazol-3-yl)ethanone

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]+	399.13308	187.0
[M+Na]+	421.11502	195.0
[M-H]-	397.11852	188.9
[M+NH4]+	416.15962	191.1
[M+K]+	437.08896	193.5
[M+H-H2O]+	381.12306	171.9
[M+HCOO]-	443.12400	191.0
[M+CH3COO]-	457.13965	194.5
[M+Na-2H]-	419.10047	188.4
[M]+	398.12525	203.2
[M]-	398.12635	203.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

399.13308

187.0

[M+Na]+

421.11502

195.0

[M-H]-

397.11852

188.9

[M+NH4]+

416.15962

191.1

[M+K]+

437.08896

193.5

[M+H-H2O]+

381.12306

171.9

[M+HCOO]-

443.12400

191.0

[M+CH3COO]-

457.13965

194.5

[M+Na-2H]-

419.10047

188.4

[M]+

398.12525

203.2

[M]-

398.12635

203.2

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

1-[(1s,5r)-6-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-azabicyclo[3.1.1]heptan-3-yl]-2-(2-methyl-1,2,4-triazol-3-yl)ethanone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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