PubChemLite - 623936-43-6 (C28H31N3O2S2)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC=C1OCC(C)C)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)CC(C)C)C4=CC=CC=C4

InChI

InChI=1S/C28H31N3O2S2/c1-18(2)15-30-27(32)25(35-28(30)34)14-21-16-31(22-10-7-6-8-11-22)29-26(21)23-12-9-13-24(20(23)5)33-17-19(3)4/h6-14,16,18-19H,15,17H2,1-5H3/b25-14-

InChIKey

HFAWDCGFZJRVDK-QFEZKATASA-N

Compound name

(5Z)-5-[[3-[2-methyl-3-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-(2-methylpropyl)-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	222.8
[M+Na]+	528.17498	230.9
[M-H]-	504.17848	232.5
[M+NH4]+	523.21958	230.8
[M+K]+	544.14892	222.7
[M+H-H2O]+	488.18302	214.9
[M+HCOO]-	550.18396	229.5
[M+CH3COO]-	564.19961	230.1
[M+Na-2H]-	526.16043	211.1
[M]+	505.18521	228.2
[M]-	505.18631	228.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.19304

222.8

[M+Na]+

528.17498

230.9

[M-H]-

504.17848

232.5

[M+NH4]+

523.21958

230.8

[M+K]+

544.14892

222.7

[M+H-H2O]+

488.18302

214.9

[M+HCOO]-

550.18396

229.5

[M+CH3COO]-

564.19961

230.1

[M+Na-2H]-

526.16043

211.1

[M]+

505.18521

228.2

[M]-

505.18631

228.2

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

623936-43-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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