PubChemLite - Benzamide, n-[2-[[(3r)-1-[(2,4-difluorophenyl)methyl]-3-pyrrolidinyl]amino]-2-oxoethyl]-3-(trifluoromethyl)- (C21H20F5N3O2)

Structural Information

Molecular Formula

SMILES

C1CN(C[C@@H]1NC(=O)CNC(=O)C2=CC(=CC=C2)C(F)(F)F)CC3=C(C=C(C=C3)F)F

InChI

InChI=1S/C21H20F5N3O2/c22-16-5-4-14(18(23)9-16)11-29-7-6-17(12-29)28-19(30)10-27-20(31)13-2-1-3-15(8-13)21(24,25)26/h1-5,8-9,17H,6-7,10-12H2,(H,27,31)(H,28,30)/t17-/m1/s1

InChIKey

QGVCBIFHFPAMGR-QGZVFWFLSA-N

Compound name

N-[2-[[(3R)-1-[(2,4-difluorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

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]+	442.15483	199.9
[M+Na]+	464.13677	205.0
[M-H]-	440.14027	201.5
[M+NH4]+	459.18137	208.5
[M+K]+	480.11071	198.7
[M+H-H2O]+	424.14481	186.2
[M+HCOO]-	486.14575	213.6
[M+CH3COO]-	500.16140	232.8
[M+Na-2H]-	462.12222	196.2
[M]+	441.14700	191.5
[M]-	441.14810	191.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.15483

199.9

[M+Na]+

464.13677

205.0

[M-H]-

440.14027

201.5

[M+NH4]+

459.18137

208.5

[M+K]+

480.11071

198.7

[M+H-H2O]+

424.14481

186.2

[M+HCOO]-

486.14575

213.6

[M+CH3COO]-

500.16140

232.8

[M+Na-2H]-

462.12222

196.2

[M]+

441.14700

191.5

[M]-

441.14810

191.5

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

Benzamide, n-[2-[[(3r)-1-[(2,4-difluorophenyl)methyl]-3-pyrrolidinyl]amino]-2-oxoethyl]-3-(trifluoromethyl)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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