PubChemLite - Schembl3921480 (C22H21FN4O6S2)

Structural Information

Molecular Formula

SMILES

C1CC1CCN2C3=C(C=C(C=C3)F)C(=C(C2=O)C4=CS(=O)(=O)C5=C(N4)C=CC(=C5)NS(=O)(=O)N)O

InChI

InChI=1S/C22H21FN4O6S2/c23-13-3-6-18-15(9-13)21(28)20(22(29)27(18)8-7-12-1-2-12)17-11-34(30,31)19-10-14(26-35(24,32)33)4-5-16(19)25-17/h3-6,9-12,25-26,28H,1-2,7-8H2,(H2,24,32,33)

InChIKey

SZQYFLQYNYZVIO-UHFFFAOYSA-N

Compound name

3-[1-(2-cyclopropylethyl)-6-fluoro-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-7-(sulfamoylamino)-4H-1lambda6,4-benzothiazine

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]+	521.09598	207.3
[M+Na]+	543.07792	216.7
[M-H]-	519.08142	210.3
[M+NH4]+	538.12252	208.4
[M+K]+	559.05186	207.7
[M+H-H2O]+	503.08596	200.1
[M+HCOO]-	565.08690	211.6
[M+CH3COO]-	579.10255	212.7
[M+Na-2H]-	541.06337	213.2
[M]+	520.08815	212.1
[M]-	520.08925	212.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.09598

207.3

[M+Na]+

543.07792

216.7

[M-H]-

519.08142

210.3

[M+NH4]+

538.12252

208.4

[M+K]+

559.05186

207.7

[M+H-H2O]+

503.08596

200.1

[M+HCOO]-

565.08690

211.6

[M+CH3COO]-

579.10255

212.7

[M+Na-2H]-

541.06337

213.2

[M]+

520.08815

212.1

[M]-

520.08925

212.1

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

Schembl3921480

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe