PubChemLite - Schembl2872372 (C25H28FN5O5S2)

Structural Information

Molecular Formula

SMILES

CCN(CC)C1=NC(=NS1)COC2=C(C=C3C(=C2)C(=C(O3)C4=CC=C(C=C4)F)C(=O)NC)N(C)S(=O)(=O)C

InChI

InChI=1S/C25H28FN5O5S2/c1-6-31(7-2)25-28-21(29-37-25)14-35-20-12-17-19(13-18(20)30(4)38(5,33)34)36-23(22(17)24(32)27-3)15-8-10-16(26)11-9-15/h8-13H,6-7,14H2,1-5H3,(H,27,32)

InChIKey

IMSMDWTUKNZAEL-UHFFFAOYSA-N

Compound name

5-[[5-(diethylamino)-1,2,4-thiadiazol-3-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]+	562.15888	233.2
[M+Na]+	584.14082	240.8
[M-H]-	560.14432	244.5
[M+NH4]+	579.18542	239.7
[M+K]+	600.11476	238.3
[M+H-H2O]+	544.14886	224.8
[M+HCOO]-	606.14980	246.1
[M+CH3COO]-	620.16545	259.7
[M+Na-2H]-	582.12627	232.6
[M]+	561.15105	245.6
[M]-	561.15215	245.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

562.15888

233.2

[M+Na]+

584.14082

240.8

[M-H]-

560.14432

244.5

[M+NH4]+

579.18542

239.7

[M+K]+

600.11476

238.3

[M+H-H2O]+

544.14886

224.8

[M+HCOO]-

606.14980

246.1

[M+CH3COO]-

620.16545

259.7

[M+Na-2H]-

582.12627

232.6

[M]+

561.15105

245.6

[M]-

561.15215

245.6

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

Schembl2872372

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe