PubChemLite - Schembl2867304 (C21H21FN6O5S)

Structural Information

Molecular Formula

SMILES

CNC(=O)C1=C(OC2=CC(=C(C=C21)OCC3=NN=NN3C)N(C)S(=O)(=O)C)C4=CC=C(C=C4)F

InChI

InChI=1S/C21H21FN6O5S/c1-23-21(29)19-14-9-17(32-11-18-24-25-26-27(18)2)15(28(3)34(4,30)31)10-16(14)33-20(19)12-5-7-13(22)8-6-12/h5-10H,11H2,1-4H3,(H,23,29)

InChIKey

FYWRNGRKVVMXNM-UHFFFAOYSA-N

Compound name

2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[(1-methyltetrazol-5-yl)methoxy]-1-benzofuran-3-carboxamide

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]+	489.13508	213.7
[M+Na]+	511.11702	224.2
[M-H]-	487.12052	223.0
[M+NH4]+	506.16162	219.9
[M+K]+	527.09096	221.4
[M+H-H2O]+	471.12506	204.4
[M+HCOO]-	533.12600	229.1
[M+CH3COO]-	547.14165	242.6
[M+Na-2H]-	509.10247	213.9
[M]+	488.12725	224.3
[M]-	488.12835	224.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.13508

213.7

[M+Na]+

511.11702

224.2

[M-H]-

487.12052

223.0

[M+NH4]+

506.16162

219.9

[M+K]+

527.09096

221.4

[M+H-H2O]+

471.12506

204.4

[M+HCOO]-

533.12600

229.1

[M+CH3COO]-

547.14165

242.6

[M+Na-2H]-

509.10247

213.9

[M]+

488.12725

224.3

[M]-

488.12835

224.3

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

Schembl2867304

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe