623935-85-3 (C26H27N3O3S2)

Structural Information

Molecular Formula

SMILES

CCCCCN1C(=O)/C(=C/C2=CN(N=C2C3=CC(=C(C=C3)OC)OC)C4=CC=CC=C4)/SC1=S

InChI

InChI=1S/C26H27N3O3S2/c1-4-5-9-14-28-25(30)23(34-26(28)33)16-19-17-29(20-10-7-6-8-11-20)27-24(19)18-12-13-21(31-2)22(15-18)32-3/h6-8,10-13,15-17H,4-5,9,14H2,1-3H3/b23-16-

InChIKey

SRPCPYOJUSPSCE-KQWNVCNZSA-N

Compound name

(5Z)-5-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-pentyl-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	219.4
[M+Na]+	516.138598	228.9
[M-H]-	492.142104	229.1
[M+NH4]+	511.183203	227.8
[M+K]+	532.112538	220.4
[M+H-H2O]+	476.146640	211.1
[M+HCOO]-	538.147581	228.9
[M+CH3COO]-	552.163231	227.4
[M+Na-2H]-	514.124046	210.1
[M]+	493.14883142	226.2
[M]-	493.14992858	226.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

494.156656

219.4

[M+Na]+

516.138598

228.9

[M-H]-

492.142104

229.1

[M+NH4]+

511.183203

227.8

[M+K]+

532.112538

220.4

[M+H-H2O]+

476.146640

211.1

[M+HCOO]-

538.147581

228.9

[M+CH3COO]-

552.163231

227.4

[M+Na-2H]-

514.124046

210.1

[M]+

493.14883142

226.2

[M]-

493.14992858

226.2

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

623935-85-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe