PubChemLite - 2527815-74-1 (C19H13ClF2N4O2S)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)C2=C3C(=CC(=C2)F)S(=O)(=O)NC(=NCC4=C(C=CC=N4)F)N3)Cl

InChI

InChI=1S/C19H13ClF2N4O2S/c20-14-5-2-1-4-12(14)13-8-11(21)9-17-18(13)25-19(26-29(17,27)28)24-10-16-15(22)6-3-7-23-16/h1-9H,10H2,(H2,24,25,26)

InChIKey

XTNAHJLZTBDLFR-UHFFFAOYSA-N

Compound name

5-(2-chlorophenyl)-7-fluoro-N-[(3-fluoropyridin-2-yl)methyl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-imine

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]+	435.04888	193.7
[M+Na]+	457.03082	205.5
[M-H]-	433.03432	196.8
[M+NH4]+	452.07542	202.7
[M+K]+	473.00476	195.1
[M+H-H2O]+	417.03886	182.2
[M+HCOO]-	479.03980	199.4
[M+CH3COO]-	493.05545	201.7
[M+Na-2H]-	455.01627	196.5
[M]+	434.04105	193.1
[M]-	434.04215	193.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.04888

193.7

[M+Na]+

457.03082

205.5

[M-H]-

433.03432

196.8

[M+NH4]+

452.07542

202.7

[M+K]+

473.00476

195.1

[M+H-H2O]+

417.03886

182.2

[M+HCOO]-

479.03980

199.4

[M+CH3COO]-

493.05545

201.7

[M+Na-2H]-

455.01627

196.5

[M]+

434.04105

193.1

[M]-

434.04215

193.1

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

2527815-74-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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