PubChemLite - Schembl6738002 (C23H21FN4O5S)

Structural Information

Molecular Formula

SMILES

CC(C)CCN1C2=C(C=C(C=C2)F)C(=C(C1=O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)OCC#N)O

InChI

InChI=1S/C23H21FN4O5S/c1-13(2)7-9-28-18-6-3-14(24)11-16(18)21(29)20(23(28)30)22-26-17-5-4-15(33-10-8-25)12-19(17)34(31,32)27-22/h3-6,11-13,29H,7,9-10H2,1-2H3,(H,26,27)

InChIKey

NKGNZSNRNYVVBF-UHFFFAOYSA-N

Compound name

2-[[3-[6-fluoro-4-hydroxy-1-(3-methylbutyl)-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]oxy]acetonitrile

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]+	485.12895	214.7
[M+Na]+	507.11089	226.7
[M-H]-	483.11439	214.2
[M+NH4]+	502.15549	220.3
[M+K]+	523.08483	217.5
[M+H-H2O]+	467.11893	198.3
[M+HCOO]-	529.11987	218.3
[M+CH3COO]-	543.13552	219.7
[M+Na-2H]-	505.09634	214.7
[M]+	484.12112	213.8
[M]-	484.12222	213.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.12895

214.7

[M+Na]+

507.11089

226.7

[M-H]-

483.11439

214.2

[M+NH4]+

502.15549

220.3

[M+K]+

523.08483

217.5

[M+H-H2O]+

467.11893

198.3

[M+HCOO]-

529.11987

218.3

[M+CH3COO]-

543.13552

219.7

[M+Na-2H]-

505.09634

214.7

[M]+

484.12112

213.8

[M]-

484.12222

213.8

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

Schembl6738002

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe