PubChemLite - Chembl404677 (C21H15FN4O4S)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)N/C(=C\3/C(=O)C4=CC=CN4N(C3=O)CC5=CC=C(C=C5)F)/NS2(=O)=O

InChI

InChI=1S/C21H15FN4O4S/c22-14-9-7-13(8-10-14)12-26-21(28)18(19(27)16-5-3-11-25(16)26)20-23-15-4-1-2-6-17(15)31(29,30)24-20/h1-11,23-24H,12H2/b20-18+

InChIKey

KCYNLOWHSAIPEL-CZIZESTLSA-N

Compound name

(3E)-3-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-ylidene)-1-[(4-fluorophenyl)methyl]pyrrolo[1,2-b]pyridazine-2,4-dione

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]+	439.08708	201.3
[M+Na]+	461.06902	215.0
[M-H]-	437.07252	205.5
[M+NH4]+	456.11362	210.3
[M+K]+	477.04296	204.8
[M+H-H2O]+	421.07706	190.9
[M+HCOO]-	483.07800	210.7
[M+CH3COO]-	497.09365	209.7
[M+Na-2H]-	459.05447	202.9
[M]+	438.07925	202.5
[M]-	438.08035	202.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.08708

201.3

[M+Na]+

461.06902

215.0

[M-H]-

437.07252

205.5

[M+NH4]+

456.11362

210.3

[M+K]+

477.04296

204.8

[M+H-H2O]+

421.07706

190.9

[M+HCOO]-

483.07800

210.7

[M+CH3COO]-

497.09365

209.7

[M+Na-2H]-

459.05447

202.9

[M]+

438.07925

202.5

[M]-

438.08035

202.5

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

Chembl404677

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe