PubChemLite - 623940-01-2 (C30H34FN3O2S2)

Structural Information

Molecular Formula

SMILES

CCCCCCCCN1C(=O)/C(=C/C2=CN(N=C2C3=CC(=C(C=C3)OCCC)F)C4=CC=CC=C4)/SC1=S

InChI

InChI=1S/C30H34FN3O2S2/c1-3-5-6-7-8-12-17-33-29(35)27(38-30(33)37)20-23-21-34(24-13-10-9-11-14-24)32-28(23)22-15-16-26(25(31)19-22)36-18-4-2/h9-11,13-16,19-21H,3-8,12,17-18H2,1-2H3/b27-20-

InChIKey

QACQCGHTTOZGMO-OOAXWGSJSA-N

Compound name

(5Z)-5-[[3-(3-fluoro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-octyl-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]+	552.21492	233.4
[M+Na]+	574.19686	241.4
[M-H]-	550.20036	241.0
[M+NH4]+	569.24146	239.6
[M+K]+	590.17080	231.1
[M+H-H2O]+	534.20490	223.5
[M+HCOO]-	596.20584	240.5
[M+CH3COO]-	610.22149	247.7
[M+Na-2H]-	572.18231	221.7
[M]+	551.20709	239.3
[M]-	551.20819	239.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

552.21492

233.4

[M+Na]+

574.19686

241.4

[M-H]-

550.20036

241.0

[M+NH4]+

569.24146

239.6

[M+K]+

590.17080

231.1

[M+H-H2O]+

534.20490

223.5

[M+HCOO]-

596.20584

240.5

[M+CH3COO]-

610.22149

247.7

[M+Na-2H]-

572.18231

221.7

[M]+

551.20709

239.3

[M]-

551.20819

239.3

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

623940-01-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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