PubChemLite - Nsc646811 (C20H21ClN4O3S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)N/N=C(/C1C(=O)NC2=CC=CC=C2S1=O)\C(=O)NC3=CC(=CC=C3)Cl

InChI

InChI=1S/C20H21ClN4O3S/c1-20(2,3)25-24-16(18(26)22-13-8-6-7-12(21)11-13)17-19(27)23-14-9-4-5-10-15(14)29(17)28/h4-11,17,25H,1-3H3,(H,22,26)(H,23,27)/b24-16-

InChIKey

KSWKGVYHVCOOAY-JLPGSUDCSA-N

Compound name

(2E)-2-(tert-butylhydrazinylidene)-N-(3-chlorophenyl)-2-(1,3-dioxo-4H-1lambda4,4-benzothiazin-2-yl)acetamide

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]+	433.10958	198.2
[M+Na]+	455.09152	203.6
[M-H]-	431.09502	203.7
[M+NH4]+	450.13612	207.9
[M+K]+	471.06546	197.3
[M+H-H2O]+	415.09956	190.6
[M+HCOO]-	477.10050	207.2
[M+CH3COO]-	491.11615	231.8
[M+Na-2H]-	453.07697	200.5
[M]+	432.10175	199.6
[M]-	432.10285	199.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.10958

198.2

[M+Na]+

455.09152

203.6

[M-H]-

431.09502

203.7

[M+NH4]+

450.13612

207.9

[M+K]+

471.06546

197.3

[M+H-H2O]+

415.09956

190.6

[M+HCOO]-

477.10050

207.2

[M+CH3COO]-

491.11615

231.8

[M+Na-2H]-

453.07697

200.5

[M]+

432.10175

199.6

[M]-

432.10285

199.6

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

Nsc646811

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe