PubChemLite - 624724-21-6 (C27H29N3O3S2)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)CCOC)C4=CC=CC=C4)OCC(C)C

InChI

InChI=1S/C27H29N3O3S2/c1-18(2)17-33-23-11-10-20(14-19(23)3)25-21(16-30(28-25)22-8-6-5-7-9-22)15-24-26(31)29(12-13-32-4)27(34)35-24/h5-11,14-16,18H,12-13,17H2,1-4H3/b24-15-

InChIKey

SXJKSROZNQNTCU-IWIPYMOSSA-N

Compound name

(5Z)-3-(2-methoxyethyl)-5-[[3-[3-methyl-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]+	508.17232	222.8
[M+Na]+	530.15426	231.4
[M-H]-	506.15776	232.5
[M+NH4]+	525.19886	230.6
[M+K]+	546.12820	223.4
[M+H-H2O]+	490.16230	214.7
[M+HCOO]-	552.16324	231.0
[M+CH3COO]-	566.17889	239.9
[M+Na-2H]-	528.13971	212.5
[M]+	507.16449	229.5
[M]-	507.16559	229.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

508.17232

222.8

[M+Na]+

530.15426

231.4

[M-H]-

506.15776

232.5

[M+NH4]+

525.19886

230.6

[M+K]+

546.12820

223.4

[M+H-H2O]+

490.16230

214.7

[M+HCOO]-

552.16324

231.0

[M+CH3COO]-

566.17889

239.9

[M+Na-2H]-

528.13971

212.5

[M]+

507.16449

229.5

[M]-

507.16559

229.5

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

624724-21-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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