PubChemLite - Schembl6739059 (C25H30N4O5S)

Structural Information

Molecular Formula

SMILES

CC(C)CCN1C2=CC=CC=C2C(=C(C1=O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)OCCN(C)C)O

InChI

InChI=1S/C25H30N4O5S/c1-16(2)11-12-29-20-8-6-5-7-18(20)23(30)22(25(29)31)24-26-19-10-9-17(34-14-13-28(3)4)15-21(19)35(32,33)27-24/h5-10,15-16,30H,11-14H2,1-4H3,(H,26,27)

InChIKey

KVLGOWCAEJKUMK-UHFFFAOYSA-N

Compound name

3-[7-[2-(dimethylamino)ethoxy]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl]-4-hydroxy-1-(3-methylbutyl)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]+	499.20098	216.5
[M+Na]+	521.18292	224.1
[M-H]-	497.18642	219.3
[M+NH4]+	516.22752	222.7
[M+K]+	537.15686	218.5
[M+H-H2O]+	481.19096	206.2
[M+HCOO]-	543.19190	224.5
[M+CH3COO]-	557.20755	243.4
[M+Na-2H]-	519.16837	218.2
[M]+	498.19315	223.4
[M]-	498.19425	223.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.20098

216.5

[M+Na]+

521.18292

224.1

[M-H]-

497.18642

219.3

[M+NH4]+

516.22752

222.7

[M+K]+

537.15686

218.5

[M+H-H2O]+

481.19096

206.2

[M+HCOO]-

543.19190

224.5

[M+CH3COO]-

557.20755

243.4

[M+Na-2H]-

519.16837

218.2

[M]+

498.19315

223.4

[M]-

498.19425

223.4

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

Schembl6739059

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe