PubChemLite - Vvd-214 (C20H21F2N3O4S)

Structural Information

Molecular Formula

SMILES

CC(C1=NC=C(C(=N1)OC2=CC=CC=C2)C(=O)N[C@H](/C=C/S(=O)(=O)C)C3CC3)(F)F

InChI

InChI=1S/C20H21F2N3O4S/c1-20(21,22)19-23-12-15(18(25-19)29-14-6-4-3-5-7-14)17(26)24-16(13-8-9-13)10-11-30(2,27)28/h3-7,10-13,16H,8-9H2,1-2H3,(H,24,26)/b11-10+/t16-/m1/s1

InChIKey

UWPFUBNCDABUEE-SIFUEBAJSA-N

Compound name

N-[(E,1S)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-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]+	438.12935	196.0
[M+Na]+	460.11129	202.8
[M-H]-	436.11479	200.3
[M+NH4]+	455.15589	197.9
[M+K]+	476.08523	196.2
[M+H-H2O]+	420.11933	185.3
[M+HCOO]-	482.12027	206.9
[M+CH3COO]-	496.13592	227.5
[M+Na-2H]-	458.09674	197.3
[M]+	437.12152	199.5
[M]-	437.12262	199.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

438.12935

196.0

[M+Na]+

460.11129

202.8

[M-H]-

436.11479

200.3

[M+NH4]+

455.15589

197.9

[M+K]+

476.08523

196.2

[M+H-H2O]+

420.11933

185.3

[M+HCOO]-

482.12027

206.9

[M+CH3COO]-

496.13592

227.5

[M+Na-2H]-

458.09674

197.3

[M]+

437.12152

199.5

[M]-

437.12262

199.5

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

Vvd-214

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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