PubChemLite - 624724-33-0 (C28H31N3O2S2)

Structural Information

Molecular Formula

SMILES

CCCCOC1=C(C=C(C=C1)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)C(C)CC)C4=CC=CC=C4)C

InChI

InChI=1S/C28H31N3O2S2/c1-5-7-15-33-24-14-13-21(16-19(24)3)26-22(18-30(29-26)23-11-9-8-10-12-23)17-25-27(32)31(20(4)6-2)28(34)35-25/h8-14,16-18,20H,5-7,15H2,1-4H3/b25-17-

InChIKey

HXQHZCLDQCKOOU-UQQQWYQISA-N

Compound name

(5Z)-3-butan-2-yl-5-[[3-(4-butoxy-3-methylphenyl)-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]+	506.19304	223.5
[M+Na]+	528.17498	232.1
[M-H]-	504.17848	233.0
[M+NH4]+	523.21958	231.6
[M+K]+	544.14892	223.2
[M+H-H2O]+	488.18302	215.3
[M+HCOO]-	550.18396	231.2
[M+CH3COO]-	564.19961	230.9
[M+Na-2H]-	526.16043	212.4
[M]+	505.18521	229.3
[M]-	505.18631	229.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.19304

223.5

[M+Na]+

528.17498

232.1

[M-H]-

504.17848

233.0

[M+NH4]+

523.21958

231.6

[M+K]+

544.14892

223.2

[M+H-H2O]+

488.18302

215.3

[M+HCOO]-

550.18396

231.2

[M+CH3COO]-

564.19961

230.9

[M+Na-2H]-

526.16043

212.4

[M]+

505.18521

229.3

[M]-

505.18631

229.3

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

624724-33-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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