PubChemLite - Schembl13395274 (C29H18F2N4O4S)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)CN2C3=CC(=C4C=COC4=C3C(=C2C5=NS(=O)(=O)C6=CC=CC=C6N5)C7=CC=CNC7=O)F)F

InChI

InChI=1S/C29H18F2N4O4S/c30-19-8-2-1-6-16(19)15-35-22-14-20(31)17-11-13-39-27(17)25(22)24(18-7-5-12-32-29(18)36)26(35)28-33-21-9-3-4-10-23(21)40(37,38)34-28/h1-14H,15H2,(H,32,36)(H,33,34)

InChIKey

ZFTHFPCJUWYBHE-UHFFFAOYSA-N

Compound name

3-[7-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-4-fluoro-6-[(2-fluorophenyl)methyl]furo[2,3-e]indol-8-yl]-1H-pyridin-2-one

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]+	557.10898	228.6
[M+Na]+	579.09092	244.0
[M-H]-	555.09442	237.9
[M+NH4]+	574.13552	234.3
[M+K]+	595.06486	234.6
[M+H-H2O]+	539.09896	217.0
[M+HCOO]-	601.09990	237.7
[M+CH3COO]-	615.11555	236.3
[M+Na-2H]-	577.07637	227.6
[M]+	556.10115	234.3
[M]-	556.10225	234.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

557.10898

228.6

[M+Na]+

579.09092

244.0

[M-H]-

555.09442

237.9

[M+NH4]+

574.13552

234.3

[M+K]+

595.06486

234.6

[M+H-H2O]+

539.09896

217.0

[M+HCOO]-

601.09990

237.7

[M+CH3COO]-

615.11555

236.3

[M+Na-2H]-

577.07637

227.6

[M]+

556.10115

234.3

[M]-

556.10225

234.3

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

Schembl13395274

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe