PubChemLite - Chembl390059 (C18H12ClN5O4S)

Structural Information

Molecular Formula

SMILES

CC1C(=O)N(/C(=N\N=C/2\C3=C(C=CC(=C3)[N+](=O)[O-])NC2=O)/S1)C4=CC=C(C=C4)Cl

InChI

InChI=1S/C18H12ClN5O4S/c1-9-17(26)23(11-4-2-10(19)3-5-11)18(29-9)22-21-15-13-8-12(24(27)28)6-7-14(13)20-16(15)25/h2-9H,1H3,(H,20,21,25)/b22-18+

InChIKey

CKCGQWDWIBMMAK-RELWKKBWSA-N

Compound name

(2E)-3-(4-chlorophenyl)-5-methyl-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-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]+	430.03713	200.9
[M+Na]+	452.01907	208.4
[M-H]-	428.02257	211.1
[M+NH4]+	447.06367	212.9
[M+K]+	467.99301	197.8
[M+H-H2O]+	412.02711	197.6
[M+HCOO]-	474.02805	215.1
[M+CH3COO]-	488.04370	222.6
[M+Na-2H]-	450.00452	201.1
[M]+	429.02930	201.6
[M]-	429.03040	201.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

430.03713

200.9

[M+Na]+

452.01907

208.4

[M-H]-

428.02257

211.1

[M+NH4]+

447.06367

212.9

[M+K]+

467.99301

197.8

[M+H-H2O]+

412.02711

197.6

[M+HCOO]-

474.02805

215.1

[M+CH3COO]-

488.04370

222.6

[M+Na-2H]-

450.00452

201.1

[M]+

429.02930

201.6

[M]-

429.03040

201.6

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

Chembl390059

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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