PubChemLite - Schembl2835853 (C25H26FN3O5S2)

Structural Information

Molecular Formula

SMILES

CC1=NC(=CS1)CN(C2=C(C=C3C(=C2)OC(=C3C(=O)NC)C4=CC=C(C=C4)F)OC(C)C)S(=O)(=O)C

InChI

InChI=1S/C25H26FN3O5S2/c1-14(2)33-22-10-19-21(11-20(22)29(36(5,31)32)12-18-13-35-15(3)28-18)34-24(23(19)25(30)27-4)16-6-8-17(26)9-7-16/h6-11,13-14H,12H2,1-5H3,(H,27,30)

InChIKey

VCSDCBYNMBNQQC-UHFFFAOYSA-N

Compound name

2-(4-fluorophenyl)-N-methyl-6-[methylsulfonyl-[(2-methyl-1,3-thiazol-4-yl)methyl]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]+	532.13708	226.9
[M+Na]+	554.11902	235.2
[M-H]-	530.12252	238.2
[M+NH4]+	549.16362	235.6
[M+K]+	570.09296	232.1
[M+H-H2O]+	514.12706	219.7
[M+HCOO]-	576.12800	238.6
[M+CH3COO]-	590.14365	250.1
[M+Na-2H]-	552.10447	224.8
[M]+	531.12925	238.1
[M]-	531.13035	238.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

532.13708

226.9

[M+Na]+

554.11902

235.2

[M-H]-

530.12252

238.2

[M+NH4]+

549.16362

235.6

[M+K]+

570.09296

232.1

[M+H-H2O]+

514.12706

219.7

[M+HCOO]-

576.12800

238.6

[M+CH3COO]-

590.14365

250.1

[M+Na-2H]-

552.10447

224.8

[M]+

531.12925

238.1

[M]-

531.13035

238.1

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

Schembl2835853

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe