PubChemLite - Nsc623731 (C21H11Cl2N5O4S)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)N=C(S2)C3/C(=N/NC(=O)CC#N)/C(=O)N(C(=O)C3=O)C4=C(C=CC(=C4)Cl)Cl

InChI

InChI=1S/C21H11Cl2N5O4S/c22-10-5-6-11(23)13(9-10)28-20(31)17(27-26-15(29)7-8-24)16(18(30)21(28)32)19-25-12-3-1-2-4-14(12)33-19/h1-6,9,16H,7H2,(H,26,29)/b27-17-

InChIKey

ANNQCDWSZQAHJE-PKAZHMFMSA-N

Compound name

N-[(Z)-[4-(1,3-benzothiazol-2-yl)-1-(2,5-dichlorophenyl)-2,5,6-trioxopiperidin-3-ylidene]amino]-2-cyanoacetamide

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]+	499.99816	222.7
[M+Na]+	521.98010	235.6
[M-H]-	497.98360	230.0
[M+NH4]+	517.02470	230.6
[M+K]+	537.95404	226.3
[M+H-H2O]+	481.98814	208.3
[M+HCOO]-	543.98908	227.5
[M+CH3COO]-	558.00473	229.3
[M+Na-2H]-	519.96555	219.2
[M]+	498.99033	223.9
[M]-	498.99143	223.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.99816

222.7

[M+Na]+

521.98010

235.6

[M-H]-

497.98360

230.0

[M+NH4]+

517.02470

230.6

[M+K]+

537.95404

226.3

[M+H-H2O]+

481.98814

208.3

[M+HCOO]-

543.98908

227.5

[M+CH3COO]-

558.00473

229.3

[M+Na-2H]-

519.96555

219.2

[M]+

498.99033

223.9

[M]-

498.99143

223.9

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

Nsc623731

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe