PubChemLite - 624724-39-6 (C27H28ClN3O2S2)

Structural Information

Molecular Formula

SMILES

CCCCCCCN1C(=O)/C(=C/C2=CN(N=C2C3=CC(=C(C=C3)OC)Cl)C4=CC=CC=C4)/SC1=S

InChI

InChI=1S/C27H28ClN3O2S2/c1-3-4-5-6-10-15-30-26(32)24(35-27(30)34)17-20-18-31(21-11-8-7-9-12-21)29-25(20)19-13-14-23(33-2)22(28)16-19/h7-9,11-14,16-18H,3-6,10,15H2,1-2H3/b24-17-

InChIKey

NHEPJNKSHFRKNB-ULJHMMPZSA-N

Compound name

(5Z)-5-[[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-heptyl-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]+	526.13844	227.6
[M+Na]+	548.12038	237.4
[M-H]-	524.12388	237.1
[M+NH4]+	543.16498	235.8
[M+K]+	564.09432	227.3
[M+H-H2O]+	508.12842	219.4
[M+HCOO]-	570.12936	232.0
[M+CH3COO]-	584.14501	234.9
[M+Na-2H]-	546.10583	217.0
[M]+	525.13061	235.3
[M]-	525.13171	235.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

526.13844

227.6

[M+Na]+

548.12038

237.4

[M-H]-

524.12388

237.1

[M+NH4]+

543.16498

235.8

[M+K]+

564.09432

227.3

[M+H-H2O]+

508.12842

219.4

[M+HCOO]-

570.12936

232.0

[M+CH3COO]-

584.14501

234.9

[M+Na-2H]-

546.10583

217.0

[M]+

525.13061

235.3

[M]-

525.13171

235.3

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

624724-39-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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