PubChemLite - Dtxsid701353435 (C22H17F7N2O2)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C2=CN=C(C=C2)C([C@](CN)(C3=C(C=C(C=C3)F)F)O)(F)F)OCC(F)(F)F

InChI

InChI=1S/C22H17F7N2O2/c23-15-4-7-17(18(24)9-15)20(32,11-30)22(28,29)19-8-3-14(10-31-19)13-1-5-16(6-2-13)33-12-21(25,26)27/h1-10,32H,11-12,30H2/t20-/m0/s1

InChIKey

AQJYXWVZSKZWJD-FQEVSTJZSA-N

Compound name

(2R)-3-amino-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]propan-2-ol

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]+	475.12511	208.9
[M+Na]+	497.10705	216.9
[M-H]-	473.11055	206.7
[M+NH4]+	492.15165	213.8
[M+K]+	513.08099	209.1
[M+H-H2O]+	457.11509	193.2
[M+HCOO]-	519.11603	216.9
[M+CH3COO]-	533.13168	234.8
[M+Na-2H]-	495.09250	209.7
[M]+	474.11728	199.6
[M]-	474.11838	199.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.12511

208.9

[M+Na]+

497.10705

216.9

[M-H]-

473.11055

206.7

[M+NH4]+

492.15165

213.8

[M+K]+

513.08099

209.1

[M+H-H2O]+

457.11509

193.2

[M+HCOO]-

519.11603

216.9

[M+CH3COO]-

533.13168

234.8

[M+Na-2H]-

495.09250

209.7

[M]+

474.11728

199.6

[M]-

474.11838

199.6

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

Dtxsid701353435

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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