624724-24-9 (C26H27N3O3S2)

Structural Information

Molecular Formula

SMILES

CC(C)COC1=CC=C(C=C1)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)CCOC)C4=CC=CC=C4

InChI

InChI=1S/C26H27N3O3S2/c1-18(2)17-32-22-11-9-19(10-12-22)24-20(16-29(27-24)21-7-5-4-6-8-21)15-23-25(30)28(13-14-31-3)26(33)34-23/h4-12,15-16,18H,13-14,17H2,1-3H3/b23-15-

InChIKey

VDFSKKCFJDLMMO-HAHDFKILSA-N

Compound name

(5Z)-3-(2-methoxyethyl)-5-[[3-[4-(2-methylpropoxy)phenyl]-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]+	494.156656	218.9
[M+Na]+	516.138598	227.2
[M-H]-	492.142104	228.4
[M+NH4]+	511.183203	227.0
[M+K]+	532.112538	219.4
[M+H-H2O]+	476.146640	210.7
[M+HCOO]-	538.147581	227.5
[M+CH3COO]-	552.163231	226.5
[M+Na-2H]-	514.124046	209.5
[M]+	493.14883142	224.8
[M]-	493.14992858	224.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

494.156656

218.9

[M+Na]+

516.138598

227.2

[M-H]-

492.142104

228.4

[M+NH4]+

511.183203

227.0

[M+K]+

532.112538

219.4

[M+H-H2O]+

476.146640

210.7

[M+HCOO]-

538.147581

227.5

[M+CH3COO]-

552.163231

226.5

[M+Na-2H]-

514.124046

209.5

[M]+

493.14883142

224.8

[M]-

493.14992858

224.8

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

624724-24-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe