PubChemLite - Nsc623762 (C21H12ClN5O4S)

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=CC=C(C=C4)Cl

InChI

InChI=1S/C21H12ClN5O4S/c22-11-5-7-12(8-6-11)27-20(30)17(26-25-15(28)9-10-23)16(18(29)21(27)31)19-24-13-3-1-2-4-14(13)32-19/h1-8,16H,9H2,(H,25,28)/b26-17-

InChIKey

DCQHHUKCWYFYNU-ONUIUJJFSA-N

Compound name

N-[(Z)-[4-(1,3-benzothiazol-2-yl)-1-(4-chlorophenyl)-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]+	466.03713	216.9
[M+Na]+	488.01907	228.8
[M-H]-	464.02257	224.3
[M+NH4]+	483.06367	225.1
[M+K]+	503.99301	219.8
[M+H-H2O]+	448.02711	201.4
[M+HCOO]-	510.02805	226.0
[M+CH3COO]-	524.04370	223.8
[M+Na-2H]-	486.00452	214.5
[M]+	465.02930	216.4
[M]-	465.03040	216.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.03713

216.9

[M+Na]+

488.01907

228.8

[M-H]-

464.02257

224.3

[M+NH4]+

483.06367

225.1

[M+K]+

503.99301

219.8

[M+H-H2O]+

448.02711

201.4

[M+HCOO]-

510.02805

226.0

[M+CH3COO]-

524.04370

223.8

[M+Na-2H]-

486.00452

214.5

[M]+

465.02930

216.4

[M]-

465.03040

216.4

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

Nsc623762

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe