PubChemLite - Chembl403067 (C25H21FN4O6S2)

Structural Information

Molecular Formula

SMILES

C1CC(S(=O)(=O)C1)C2=CC3=C(C=C2)N/C(=C\4/C(=O)C5=CC=CN5N(C4=O)CC6=CC=C(C=C6)F)/NS3(=O)=O

InChI

InChI=1S/C25H21FN4O6S2/c26-17-8-5-15(6-9-17)14-30-25(32)22(23(31)19-3-1-11-29(19)30)24-27-18-10-7-16(13-21(18)38(35,36)28-24)20-4-2-12-37(20,33)34/h1,3,5-11,13,20,27-28H,2,4,12,14H2/b24-22+

InChIKey

UMCYJFXIQYKZBR-ZNTNEXAZSA-N

Compound name

(3E)-3-[7-(1,1-dioxothiolan-2-yl)-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]+	557.09598	223.5
[M+Na]+	579.07792	236.6
[M-H]-	555.08142	230.5
[M+NH4]+	574.12252	231.7
[M+K]+	595.05186	227.5
[M+H-H2O]+	539.08596	216.3
[M+HCOO]-	601.08690	227.4
[M+CH3COO]-	615.10255	230.4
[M+Na-2H]-	577.06337	222.5
[M]+	556.08815	226.7
[M]-	556.08925	226.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

557.09598

223.5

[M+Na]+

579.07792

236.6

[M-H]-

555.08142

230.5

[M+NH4]+

574.12252

231.7

[M+K]+

595.05186

227.5

[M+H-H2O]+

539.08596

216.3

[M+HCOO]-

601.08690

227.4

[M+CH3COO]-

615.10255

230.4

[M+Na-2H]-

577.06337

222.5

[M]+

556.08815

226.7

[M]-

556.08925

226.7

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

Chembl403067

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe