PubChemLite - Schembl4805860 (C20H20F2N4O4S)

Structural Information

Molecular Formula

SMILES

C1CS(=O)(=O)CCN1CC2=CN(C3=CN=C(C=C32)C(=O)NO)CC4=C(C=C(C=C4)F)F

InChI

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

InChIKey

JVKDHLYBYKYNFA-UHFFFAOYSA-N

Compound name

1-[(2,4-difluorophenyl)methyl]-3-[(1,1-dioxo-1,4-thiazinan-4-yl)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	199.5
[M+Na]+	473.10656	209.2
[M-H]-	449.11006	203.2
[M+NH4]+	468.15116	208.7
[M+K]+	489.08050	202.1
[M+H-H2O]+	433.11460	188.8
[M+HCOO]-	495.11554	209.7
[M+CH3COO]-	509.13119	207.4
[M+Na-2H]-	471.09201	199.0
[M]+	450.11679	200.3
[M]-	450.11789	200.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.12462

199.5

[M+Na]+

473.10656

209.2

[M-H]-

449.11006

203.2

[M+NH4]+

468.15116

208.7

[M+K]+

489.08050

202.1

[M+H-H2O]+

433.11460

188.8

[M+HCOO]-

495.11554

209.7

[M+CH3COO]-

509.13119

207.4

[M+Na-2H]-

471.09201

199.0

[M]+

450.11679

200.3

[M]-

450.11789

200.3

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

Schembl4805860

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe