PubChemLite - Schembl6739930 (C24H21FN4O5S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H21FN4O5S/c25-15-5-7-18-16(12-15)22(31)21(24(32)29(18)10-9-13-1-2-13)23-27-17-6-3-14(4-8-20(26)30)11-19(17)35(33,34)28-23/h3-8,11-13,31H,1-2,9-10H2,(H2,26,30)(H,27,28)/b8-4+

InChIKey

JLZKCYBREGQBPD-XBXARRHUSA-N

Compound name

(E)-3-[3-[1-(2-cyclopropylethyl)-6-fluoro-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]prop-2-enamide

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]+	497.12895	216.1
[M+Na]+	519.11089	226.9
[M-H]-	495.11439	219.3
[M+NH4]+	514.15549	217.1
[M+K]+	535.08483	217.0
[M+H-H2O]+	479.11893	206.8
[M+HCOO]-	541.11987	223.1
[M+CH3COO]-	555.13552	221.6
[M+Na-2H]-	517.09634	216.3
[M]+	496.12112	219.9
[M]-	496.12222	219.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.12895

216.1

[M+Na]+

519.11089

226.9

[M-H]-

495.11439

219.3

[M+NH4]+

514.15549

217.1

[M+K]+

535.08483

217.0

[M+H-H2O]+

479.11893

206.8

[M+HCOO]-

541.11987

223.1

[M+CH3COO]-

555.13552

221.6

[M+Na-2H]-

517.09634

216.3

[M]+

496.12112

219.9

[M]-

496.12222

219.9

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

Schembl6739930

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe