PubChemLite - Schembl4807251 (C20H20F2N4O4S)

Structural Information

Molecular Formula

SMILES

C1CS(=O)(=O)CC1NCC2=CN(C3=CN=C(C=C32)C(=O)NO)CC4=C(C=C(C=C4)F)F

InChI

InChI=1S/C20H20F2N4O4S/c21-14-2-1-12(17(22)5-14)9-26-10-13(7-23-15-3-4-31(29,30)11-15)16-6-18(20(27)25-28)24-8-19(16)26/h1-2,5-6,8,10,15,23,28H,3-4,7,9,11H2,(H,25,27)

InChIKey

GBIVBYWOOKYGJJ-UHFFFAOYSA-N

Compound name

1-[(2,4-difluorophenyl)methyl]-3-[[(1,1-dioxothiolan-3-yl)amino]methyl]-N-hydroxypyrrolo[2,3-c]pyridine-5-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]+	451.12462	197.0
[M+Na]+	473.10656	206.6
[M-H]-	449.11006	202.9
[M+NH4]+	468.15116	209.4
[M+K]+	489.08050	200.2
[M+H-H2O]+	433.11460	188.2
[M+HCOO]-	495.11554	212.0
[M+CH3COO]-	509.13119	206.1
[M+Na-2H]-	471.09201	196.1
[M]+	450.11679	199.4
[M]-	450.11789	199.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.12462

197.0

[M+Na]+

473.10656

206.6

[M-H]-

449.11006

202.9

[M+NH4]+

468.15116

209.4

[M+K]+

489.08050

200.2

[M+H-H2O]+

433.11460

188.2

[M+HCOO]-

495.11554

212.0

[M+CH3COO]-

509.13119

206.1

[M+Na-2H]-

471.09201

196.1

[M]+

450.11679

199.4

[M]-

450.11789

199.4

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

Schembl4807251

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe