PubChemLite - Ftvconulikitpz-uhfffaoysa-n (C20H23N5O6S2)

Structural Information

Molecular Formula

SMILES

CC(C)CCN1C(=O)C(=C2NC3=C(C=C(C=C3)NS(=O)(=O)C)S(=O)(=O)N2)C(=O)C4=CC=CN41

InChI

InChI=1S/C20H23N5O6S2/c1-12(2)8-10-25-20(27)17(18(26)15-5-4-9-24(15)25)19-21-14-7-6-13(22-32(3,28)29)11-16(14)33(30,31)23-19/h4-7,9,11-12,21-23H,8,10H2,1-3H3

InChIKey

TVPDHJRNQAAQLR-UHFFFAOYSA-N

Compound name

N-[3-[1-(3-methylbutyl)-2,4-dioxopyrrolo[1,2-b]pyridazin-3-ylidene]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]methanesulfonamide

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]+	494.11626	210.7
[M+Na]+	516.09820	220.9
[M-H]-	492.10170	211.6
[M+NH4]+	511.14280	217.4
[M+K]+	532.07214	212.9
[M+H-H2O]+	476.10624	205.0
[M+HCOO]-	538.10718	214.0
[M+CH3COO]-	552.12283	232.3
[M+Na-2H]-	514.08365	214.2
[M]+	493.10843	215.7
[M]-	493.10953	215.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

494.11626

210.7

[M+Na]+

516.09820

220.9

[M-H]-

492.10170

211.6

[M+NH4]+

511.14280

217.4

[M+K]+

532.07214

212.9

[M+H-H2O]+

476.10624

205.0

[M+HCOO]-

538.10718

214.0

[M+CH3COO]-

552.12283

232.3

[M+Na-2H]-

514.08365

214.2

[M]+

493.10843

215.7

[M]-

493.10953

215.7

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

Ftvconulikitpz-uhfffaoysa-n

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe