PubChemLite - Brifentanil (C20H29FN6O3)

Structural Information

Molecular Formula

SMILES

CCN1C(=O)N(N=N1)CCN2CC[C@@H]([C@@H](C2)C)N(C3=CC=CC=C3F)C(=O)COC

InChI

InChI=1S/C20H29FN6O3/c1-4-25-20(29)26(23-22-25)12-11-24-10-9-17(15(2)13-24)27(19(28)14-30-3)18-8-6-5-7-16(18)21/h5-8,15,17H,4,9-14H2,1-3H3/t15-,17+/m1/s1

InChIKey

KKMGCTVJCQYQPV-WBVHZDCISA-N

Compound name

N-[(3R,4S)-1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-3-methylpiperidin-4-yl]-N-(2-fluorophenyl)-2-methoxyacetamide

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]+	421.23580	201.6
[M+Na]+	443.21774	207.3
[M-H]-	419.22124	204.7
[M+NH4]+	438.26234	206.8
[M+K]+	459.19168	202.9
[M+H-H2O]+	403.22578	188.1
[M+HCOO]-	465.22672	215.3
[M+CH3COO]-	479.24237	232.0
[M+Na-2H]-	441.20319	198.0
[M]+	420.22797	202.7
[M]-	420.22907	202.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

421.23580

201.6

[M+Na]+

443.21774

207.3

[M-H]-

419.22124

204.7

[M+NH4]+

438.26234

206.8

[M+K]+

459.19168

202.9

[M+H-H2O]+

403.22578

188.1

[M+HCOO]-

465.22672

215.3

[M+CH3COO]-

479.24237

232.0

[M+Na-2H]-

441.20319

198.0

[M]+

420.22797

202.7

[M]-

420.22907

202.7

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

Brifentanil

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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