623940-43-2 (C27H26N4O4S2)

Structural Information

Molecular Formula

SMILES

CCOC1=C(C=C(C=C1)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)C4CCCCC4)C5=CC=CC=C5)[N+](=O)[O-]

InChI

InChI=1S/C27H26N4O4S2/c1-2-35-23-14-13-18(15-22(23)31(33)34)25-19(17-29(28-25)20-9-5-3-6-10-20)16-24-26(32)30(27(36)37-24)21-11-7-4-8-12-21/h3,5-6,9-10,13-17,21H,2,4,7-8,11-12H2,1H3/b24-16-

InChIKey

BAJAHCVUEJJPDM-JLPGSUDCSA-N

Compound name

(5Z)-3-cyclohexyl-5-[[3-(4-ethoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-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]+	535.146776	228.3
[M+Na]+	557.128718	232.1
[M-H]-	533.132224	239.7
[M+NH4]+	552.173323	232.5
[M+K]+	573.102658	219.8
[M+H-H2O]+	517.136760	223.1
[M+HCOO]-	579.137701	235.0
[M+CH3COO]-	593.153351	236.0
[M+Na-2H]-	555.114166	221.9
[M]+	534.13895142	224.7
[M]-	534.14004858	224.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.146776

228.3

[M+Na]+

557.128718

232.1

[M-H]-

533.132224

239.7

[M+NH4]+

552.173323

232.5

[M+K]+

573.102658

219.8

[M+H-H2O]+

517.136760

223.1

[M+HCOO]-

579.137701

235.0

[M+CH3COO]-

593.153351

236.0

[M+Na-2H]-

555.114166

221.9

[M]+

534.13895142

224.7

[M]-

534.14004858

224.7

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

623940-43-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe