PubChemLite - 623935-91-1 (C27H29N3O3S2)

Structural Information

Molecular Formula

SMILES

CCCCCCN1C(=O)/C(=C/C2=CN(N=C2C3=CC(=C(C=C3)OC)OC)C4=CC=CC=C4)/SC1=S

InChI

InChI=1S/C27H29N3O3S2/c1-4-5-6-10-15-29-26(31)24(35-27(29)34)17-20-18-30(21-11-8-7-9-12-21)28-25(20)19-13-14-22(32-2)23(16-19)33-3/h7-9,11-14,16-18H,4-6,10,15H2,1-3H3/b24-17-

InChIKey

MQKQKBHONKLUQW-ULJHMMPZSA-N

Compound name

(5Z)-5-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-hexyl-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]+	508.17232	223.1
[M+Na]+	530.15426	232.2
[M-H]-	506.15776	232.7
[M+NH4]+	525.19886	231.0
[M+K]+	546.12820	223.5
[M+H-H2O]+	490.16230	214.7
[M+HCOO]-	552.16324	232.4
[M+CH3COO]-	566.17889	230.8
[M+Na-2H]-	528.13971	213.5
[M]+	507.16449	230.3
[M]-	507.16559	230.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

508.17232

223.1

[M+Na]+

530.15426

232.2

[M-H]-

506.15776

232.7

[M+NH4]+

525.19886

231.0

[M+K]+

546.12820

223.5

[M+H-H2O]+

490.16230

214.7

[M+HCOO]-

552.16324

232.4

[M+CH3COO]-

566.17889

230.8

[M+Na-2H]-

528.13971

213.5

[M]+

507.16449

230.3

[M]-

507.16559

230.3

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

623935-91-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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