PubChemLite - Schembl2837671 (C23H27FN2O5S)

Structural Information

Molecular Formula

SMILES

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

InChI

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

InChIKey

BOCBIZOITQCRBH-UHFFFAOYSA-N

Compound name

2-(4-fluorophenyl)-N-methyl-6-[methylsulfonyl(propan-2-yl)amino]-5-propan-2-yloxy-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	210.5
[M+Na]+	485.15170	217.4
[M-H]-	461.15520	219.5
[M+NH4]+	480.19630	221.1
[M+K]+	501.12564	216.3
[M+H-H2O]+	445.15974	202.2
[M+HCOO]-	507.16068	225.9
[M+CH3COO]-	521.17633	242.4
[M+Na-2H]-	483.13715	209.0
[M]+	462.16193	220.0
[M]-	462.16303	220.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.16976

210.5

[M+Na]+

485.15170

217.4

[M-H]-

461.15520

219.5

[M+NH4]+

480.19630

221.1

[M+K]+

501.12564

216.3

[M+H-H2O]+

445.15974

202.2

[M+HCOO]-

507.16068

225.9

[M+CH3COO]-

521.17633

242.4

[M+Na-2H]-

483.13715

209.0

[M]+

462.16193

220.0

[M]-

462.16303

220.0

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

Schembl2837671

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe