PubChemLite - (2e,5z)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]imino]-5-(5-nitro-2-oxo-indolin-3-ylidene)thiazolidin-4-one (C19H9ClN6O5S)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C2=NN=C(O2)NC3=NC(=C(S3)C4=C5C=C(C=CC5=NC4=O)[N+](=O)[O-])O)Cl

InChI

InChI=1S/C19H9ClN6O5S/c20-9-3-1-8(2-4-9)17-24-25-18(31-17)23-19-22-16(28)14(32-19)13-11-7-10(26(29)30)5-6-12(11)21-15(13)27/h1-7,28H,(H,22,23,25)

InChIKey

UXIBKULNMKXEPS-UHFFFAOYSA-N

Compound name

3-[2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]amino]-4-hydroxy-1,3-thiazol-5-yl]-5-nitroindol-2-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]+	469.01164	202.8
[M+Na]+	490.99358	214.0
[M-H]-	466.99708	215.2
[M+NH4]+	486.03818	210.2
[M+K]+	506.96752	205.0
[M+H-H2O]+	451.00162	199.5
[M+HCOO]-	513.00256	218.1
[M+CH3COO]-	527.01821	222.5
[M+Na-2H]-	488.97903	205.3
[M]+	468.00381	210.9
[M]-	468.00491	210.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.01164

202.8

[M+Na]+

490.99358

214.0

[M-H]-

466.99708

215.2

[M+NH4]+

486.03818

210.2

[M+K]+

506.96752

205.0

[M+H-H2O]+

451.00162

199.5

[M+HCOO]-

513.00256

218.1

[M+CH3COO]-

527.01821

222.5

[M+Na-2H]-

488.97903

205.3

[M]+

468.00381

210.9

[M]-

468.00491

210.9

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

(2e,5z)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]imino]-5-(5-nitro-2-oxo-indolin-3-ylidene)thiazolidin-4-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe