PubChemLite - Schembl7260304 (C19H25N3O4S)

Structural Information

Molecular Formula

SMILES

CC(C)CCN1[C@@H](C(=C(C1=O)C2=NS(=O)(=O)C3=CC=CC=C3N2)O)C(C)C

InChI

InChI=1S/C19H25N3O4S/c1-11(2)9-10-22-16(12(3)4)17(23)15(19(22)24)18-20-13-7-5-6-8-14(13)27(25,26)21-18/h5-8,11-12,16,23H,9-10H2,1-4H3,(H,20,21)/t16-/m1/s1

InChIKey

VDAJVMRNGOTJEB-MRXNPFEDSA-N

Compound name

(2R)-4-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-3-hydroxy-1-(3-methylbutyl)-2-propan-2-yl-2H-pyrrol-5-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]+	392.16388	190.0
[M+Na]+	414.14582	198.7
[M-H]-	390.14932	191.6
[M+NH4]+	409.19042	201.9
[M+K]+	430.11976	193.1
[M+H-H2O]+	374.15386	183.4
[M+HCOO]-	436.15480	197.7
[M+CH3COO]-	450.17045	217.0
[M+Na-2H]-	412.13127	186.6
[M]+	391.15605	193.3
[M]-	391.15715	193.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

392.16388

190.0

[M+Na]+

414.14582

198.7

[M-H]-

390.14932

191.6

[M+NH4]+

409.19042

201.9

[M+K]+

430.11976

193.1

[M+H-H2O]+

374.15386

183.4

[M+HCOO]-

436.15480

197.7

[M+CH3COO]-

450.17045

217.0

[M+Na-2H]-

412.13127

186.6

[M]+

391.15605

193.3

[M]-

391.15715

193.3

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

Schembl7260304

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe