PubChemLite - 486414-35-1 (C22H23F2N5O2S)

Structural Information

Molecular Formula

SMILES

C[C@H](CN(C)C)NC(=O)C1=CC=C(C=C1)NC2=NC(=C(S2)C(=O)C3=C(C=CC=C3F)F)N

InChI

InChI=1S/C22H23F2N5O2S/c1-12(11-29(2)3)26-21(31)13-7-9-14(10-8-13)27-22-28-20(25)19(32-22)18(30)17-15(23)5-4-6-16(17)24/h4-10,12H,11,25H2,1-3H3,(H,26,31)(H,27,28)/t12-/m1/s1

InChIKey

KFWFBALDPSVAFT-GFCCVEGCSA-N

Compound name

4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[(2R)-1-(dimethylamino)propan-2-yl]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]+	460.16133	207.3
[M+Na]+	482.14327	212.0
[M-H]-	458.14677	214.4
[M+NH4]+	477.18787	215.7
[M+K]+	498.11721	207.2
[M+H-H2O]+	442.15131	195.6
[M+HCOO]-	504.15225	223.9
[M+CH3COO]-	518.16790	246.5
[M+Na-2H]-	480.12872	202.5
[M]+	459.15350	207.4
[M]-	459.15460	207.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

460.16133

207.3

[M+Na]+

482.14327

212.0

[M-H]-

458.14677

214.4

[M+NH4]+

477.18787

215.7

[M+K]+

498.11721

207.2

[M+H-H2O]+

442.15131

195.6

[M+HCOO]-

504.15225

223.9

[M+CH3COO]-

518.16790

246.5

[M+Na-2H]-

480.12872

202.5

[M]+

459.15350

207.4

[M]-

459.15460

207.4

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

486414-35-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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