PubChemLite - Orismilast (C19H15Cl2F2NO7S)

Structural Information

Molecular Formula

SMILES

C1CS(=O)(=O)CCC12OC3=C(C=CC(=C3O2)OC(F)F)C(=O)CC4=C(C=[N+](C=C4Cl)[O-])Cl

InChI

InChI=1S/C19H15Cl2F2NO7S/c20-12-8-24(26)9-13(21)11(12)7-14(25)10-1-2-15(29-18(22)23)17-16(10)30-19(31-17)3-5-32(27,28)6-4-19/h1-2,8-9,18H,3-7H2

InChIKey

ZININGNRPUGNSL-UHFFFAOYSA-N

Compound name

2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[7-(difluoromethoxy)-1',1'-dioxospiro[1,3-benzodioxole-2,4'-thiane]-4-yl]ethanone

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]+	509.99870	201.1
[M+Na]+	531.98064	209.3
[M-H]-	507.98414	206.4
[M+NH4]+	527.02524	211.0
[M+K]+	547.95458	202.3
[M+H-H2O]+	491.98868	199.3
[M+HCOO]-	553.98962	199.3
[M+CH3COO]-	568.00527	222.3
[M+Na-2H]-	529.96609	203.5
[M]+	508.99087	205.3
[M]-	508.99197	205.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.99870

201.1

[M+Na]+

531.98064

209.3

[M-H]-

507.98414

206.4

[M+NH4]+

527.02524

211.0

[M+K]+

547.95458

202.3

[M+H-H2O]+

491.98868

199.3

[M+HCOO]-

553.98962

199.3

[M+CH3COO]-

568.00527

222.3

[M+Na-2H]-

529.96609

203.5

[M]+

508.99087

205.3

[M]-

508.99197

205.3

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

Orismilast

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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