PubChemLite - Schembl6688938 (C21H18FN5O8S)

Structural Information

Molecular Formula

SMILES

CC(C)CCN1C2=C(C=C(C=C2[N+](=O)[O-])F)C(=C(C1=O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)[N+](=O)[O-])O

InChI

InChI=1S/C21H18FN5O8S/c1-10(2)5-6-25-18-13(7-11(22)8-15(18)27(32)33)19(28)17(21(25)29)20-23-14-4-3-12(26(30)31)9-16(14)36(34,35)24-20/h3-4,7-10,28H,5-6H2,1-2H3,(H,23,24)

InChIKey

ZLTXRHXVVUDDJX-UHFFFAOYSA-N

Compound name

6-fluoro-4-hydroxy-1-(3-methylbutyl)-8-nitro-3-(7-nitro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)quinolin-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]+	520.09328	210.0
[M+Na]+	542.07522	214.7
[M-H]-	518.07872	210.9
[M+NH4]+	537.11982	212.1
[M+K]+	558.04916	200.9
[M+H-H2O]+	502.08326	207.6
[M+HCOO]-	564.08420	217.2
[M+CH3COO]-	578.09985	228.4
[M+Na-2H]-	540.06067	218.3
[M]+	519.08545	208.5
[M]-	519.08655	208.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

520.09328

210.0

[M+Na]+

542.07522

214.7

[M-H]-

518.07872

210.9

[M+NH4]+

537.11982

212.1

[M+K]+

558.04916

200.9

[M+H-H2O]+

502.08326

207.6

[M+HCOO]-

564.08420

217.2

[M+CH3COO]-

578.09985

228.4

[M+Na-2H]-

540.06067

218.3

[M]+

519.08545

208.5

[M]-

519.08655

208.5

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

Schembl6688938

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe