PubChemLite - Im-250 (C20H19F2N3O2S2)

Structural Information

Molecular Formula

SMILES

CC1=C(SC(=N1)N(C)C(=O)CC2=CC=C(C=C2)C3=C(C=CC(=C3)F)F)[S@@](=N)(=O)C

InChI

InChI=1S/C20H19F2N3O2S2/c1-12-19(29(3,23)27)28-20(24-12)25(2)18(26)10-13-4-6-14(7-5-13)16-11-15(21)8-9-17(16)22/h4-9,11,23H,10H2,1-3H3/t29-/m0/s1

InChIKey

JDZTWDISDHLKCR-LJAQVGFWSA-N

Compound name

2-[4-(2,5-difluorophenyl)phenyl]-N-methyl-N-[4-methyl-5-(methylsulfonimidoyl)-1,3-thiazol-2-yl]acetamide

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]+	436.09596	198.7
[M+Na]+	458.07790	207.6
[M-H]-	434.08140	206.4
[M+NH4]+	453.12250	209.8
[M+K]+	474.05184	200.4
[M+H-H2O]+	418.08594	188.8
[M+HCOO]-	480.08688	209.9
[M+CH3COO]-	494.10253	232.4
[M+Na-2H]-	456.06335	196.1
[M]+	435.08813	201.3
[M]-	435.08923	201.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

436.09596

198.7

[M+Na]+

458.07790

207.6

[M-H]-

434.08140

206.4

[M+NH4]+

453.12250

209.8

[M+K]+

474.05184

200.4

[M+H-H2O]+

418.08594

188.8

[M+HCOO]-

480.08688

209.9

[M+CH3COO]-

494.10253

232.4

[M+Na-2H]-

456.06335

196.1

[M]+

435.08813

201.3

[M]-

435.08923

201.3

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

Im-250

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe