PubChemLite - Nsc672083 (C22H20F3N5O5S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C(C(F)(F)F)(NC1=CC=C(C=C1)S(=O)(=O)NC2=NC=CC=N2)NC(=O)C3=CC=CC=C3

InChI

InChI=1S/C22H20F3N5O5S/c1-2-35-19(32)21(22(23,24)25,29-18(31)15-7-4-3-5-8-15)28-16-9-11-17(12-10-16)36(33,34)30-20-26-13-6-14-27-20/h3-14,28H,2H2,1H3,(H,29,31)(H,26,27,30)

InChIKey

BDZXFPKNFTZOSC-UHFFFAOYSA-N

Compound name

ethyl 2-benzamido-3,3,3-trifluoro-2-[4-(pyrimidin-2-ylsulfamoyl)anilino]propanoate

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]+	524.12098	212.9
[M+Na]+	546.10292	215.9
[M-H]-	522.10642	215.2
[M+NH4]+	541.14752	214.0
[M+K]+	562.07686	211.0
[M+H-H2O]+	506.11096	199.5
[M+HCOO]-	568.11190	222.9
[M+CH3COO]-	582.12755	243.5
[M+Na-2H]-	544.08837	219.9
[M]+	523.11315	211.1
[M]-	523.11425	211.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

524.12098

212.9

[M+Na]+

546.10292

215.9

[M-H]-

522.10642

215.2

[M+NH4]+

541.14752

214.0

[M+K]+

562.07686

211.0

[M+H-H2O]+

506.11096

199.5

[M+HCOO]-

568.11190

222.9

[M+CH3COO]-

582.12755

243.5

[M+Na-2H]-

544.08837

219.9

[M]+

523.11315

211.1

[M]-

523.11425

211.1

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

Nsc672083

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe