623935-66-0 (C27H27N3O3S2)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)C4CCCCC4)C5=CC=CC=C5)OC

InChI

InChI=1S/C27H27N3O3S2/c1-32-22-14-13-18(15-23(22)33-2)25-19(17-29(28-25)20-9-5-3-6-10-20)16-24-26(31)30(27(34)35-24)21-11-7-4-8-12-21/h3,5-6,9-10,13-17,21H,4,7-8,11-12H2,1-2H3/b24-16-

InChIKey

QNHHUFWSJALLJJ-JLPGSUDCSA-N

Compound name

(5Z)-3-cyclohexyl-5-[[3-(3,4-dimethoxyphenyl)-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]+	506.156656	221.6
[M+Na]+	528.138598	229.2
[M-H]-	504.142104	233.4
[M+NH4]+	523.183203	228.8
[M+K]+	544.112538	221.1
[M+H-H2O]+	488.146640	213.0
[M+HCOO]-	550.147581	228.3
[M+CH3COO]-	564.163231	228.6
[M+Na-2H]-	526.124046	211.5
[M]+	505.14883142	222.4
[M]-	505.14992858	222.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.156656

221.6

[M+Na]+

528.138598

229.2

[M-H]-

504.142104

233.4

[M+NH4]+

523.183203

228.8

[M+K]+

544.112538

221.1

[M+H-H2O]+

488.146640

213.0

[M+HCOO]-

550.147581

228.3

[M+CH3COO]-

564.163231

228.6

[M+Na-2H]-

526.124046

211.5

[M]+

505.14883142

222.4

[M]-

505.14992858

222.4

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

623935-66-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe