PubChemLite - Bay 1000394 (C18H21F3N4O3S)

Structural Information

Molecular Formula

SMILES

C[C@H]([C@@H](C)OC1=NC(=NC=C1C(F)(F)F)NC2=CC=C(C=C2)S(=N)(=O)C3CC3)O

InChI

InChI=1S/C18H21F3N4O3S/c1-10(26)11(2)28-16-15(18(19,20)21)9-23-17(25-16)24-12-3-5-13(6-4-12)29(22,27)14-7-8-14/h3-6,9-11,14,22,26H,7-8H2,1-2H3,(H,23,24,25)/t10-,11-,29?/m1/s1

InChIKey

UELYDGOOJPRWGF-MFOHZAOFSA-N

Compound name

(2R,3R)-3-[2-[4-(cyclopropylsulfonimidoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-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]+	431.13591	185.7
[M+Na]+	453.11785	192.5
[M-H]-	429.12135	187.8
[M+NH4]+	448.16245	187.3
[M+K]+	469.09179	185.4
[M+H-H2O]+	413.12589	174.8
[M+HCOO]-	475.12683	195.3
[M+CH3COO]-	489.14248	228.6
[M+Na-2H]-	451.10330	187.6
[M]+	430.12808	185.7
[M]-	430.12918	185.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.13591

185.7

[M+Na]+

453.11785

192.5

[M-H]-

429.12135

187.8

[M+NH4]+

448.16245

187.3

[M+K]+

469.09179

185.4

[M+H-H2O]+

413.12589

174.8

[M+HCOO]-

475.12683

195.3

[M+CH3COO]-

489.14248

228.6

[M+Na-2H]-

451.10330

187.6

[M]+

430.12808

185.7

[M]-

430.12918

185.7

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

Bay 1000394

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe