PubChemLite - Schembl2838959 (C23H27FN2O5S)

Structural Information

Molecular Formula

SMILES

CCCN(C1=C(C=C2C(=C1)OC(=C2C(=O)NC)C3=CC=C(C=C3)F)OCCC)S(=O)(=O)C

InChI

InChI=1S/C23H27FN2O5S/c1-5-11-26(32(4,28)29)18-14-19-17(13-20(18)30-12-6-2)21(23(27)25-3)22(31-19)15-7-9-16(24)10-8-15/h7-10,13-14H,5-6,11-12H2,1-4H3,(H,25,27)

InChIKey

RJCYWSGOOBGNBZ-UHFFFAOYSA-N

Compound name

2-(4-fluorophenyl)-N-methyl-6-[methylsulfonyl(propyl)amino]-5-propoxy-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]+	463.16976	211.5
[M+Na]+	485.15170	219.2
[M-H]-	461.15520	220.4
[M+NH4]+	480.19630	222.3
[M+K]+	501.12564	216.7
[M+H-H2O]+	445.15974	202.7
[M+HCOO]-	507.16068	229.0
[M+CH3COO]-	521.17633	240.5
[M+Na-2H]-	483.13715	211.8
[M]+	462.16193	222.0
[M]-	462.16303	222.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.16976

211.5

[M+Na]+

485.15170

219.2

[M-H]-

461.15520

220.4

[M+NH4]+

480.19630

222.3

[M+K]+

501.12564

216.7

[M+H-H2O]+

445.15974

202.7

[M+HCOO]-

507.16068

229.0

[M+CH3COO]-

521.17633

240.5

[M+Na-2H]-

483.13715

211.8

[M]+

462.16193

222.0

[M]-

462.16303

222.0

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

Schembl2838959

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe