PubChemLite - Schembl2870217 (C21H21FN6O5S)

Structural Information

Molecular Formula

SMILES

CNC(=O)C1=C(OC2=CC(=C(C=C21)OCC3=NC(=NN3)N)N(C)S(=O)(=O)C)C4=CC=C(C=C4)F

InChI

InChI=1S/C21H21FN6O5S/c1-24-20(29)18-13-8-16(32-10-17-25-21(23)27-26-17)14(28(2)34(3,30)31)9-15(13)33-19(18)11-4-6-12(22)7-5-11/h4-9H,10H2,1-3H3,(H,24,29)(H3,23,25,26,27)

InChIKey

HUYMCOYLKKOKFO-UHFFFAOYSA-N

Compound name

5-[(3-amino-1H-1,2,4-triazol-5-yl)methoxy]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-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	212.0
[M+Na]+	511.11702	220.9
[M-H]-	487.12052	220.6
[M+NH4]+	506.16162	218.3
[M+K]+	527.09096	217.7
[M+H-H2O]+	471.12506	203.2
[M+HCOO]-	533.12600	227.6
[M+CH3COO]-	547.14165	243.0
[M+Na-2H]-	509.10247	212.6
[M]+	488.12725	219.0
[M]-	488.12835	219.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.13508

212.0

[M+Na]+

511.11702

220.9

[M-H]-

487.12052

220.6

[M+NH4]+

506.16162

218.3

[M+K]+

527.09096

217.7

[M+H-H2O]+

471.12506

203.2

[M+HCOO]-

533.12600

227.6

[M+CH3COO]-

547.14165

243.0

[M+Na-2H]-

509.10247

212.6

[M]+

488.12725

219.0

[M]-

488.12835

219.0

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

Schembl2870217

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe