PubChemLite - 623939-91-3 (C29H32FN3O2S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H32FN3O2S2/c1-3-5-6-7-11-16-32-28(34)26(37-29(32)36)19-22-20-33(23-12-9-8-10-13-23)31-27(22)21-14-15-25(24(30)18-21)35-17-4-2/h8-10,12-15,18-20H,3-7,11,16-17H2,1-2H3/b26-19-

InChIKey

XNLFCTQEERBAMD-XHPQRKPJSA-N

Compound name

(5Z)-5-[[3-(3-fluoro-4-propoxyphenyl)-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]+	538.19928	229.7
[M+Na]+	560.18122	238.2
[M-H]-	536.18472	237.4
[M+NH4]+	555.22582	236.4
[M+K]+	576.15516	228.0
[M+H-H2O]+	520.18926	220.0
[M+HCOO]-	582.19020	237.1
[M+CH3COO]-	596.20585	245.0
[M+Na-2H]-	558.16667	218.3
[M]+	537.19145	235.3
[M]-	537.19255	235.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

538.19928

229.7

[M+Na]+

560.18122

238.2

[M-H]-

536.18472

237.4

[M+NH4]+

555.22582

236.4

[M+K]+

576.15516

228.0

[M+H-H2O]+

520.18926

220.0

[M+HCOO]-

582.19020

237.1

[M+CH3COO]-

596.20585

245.0

[M+Na-2H]-

558.16667

218.3

[M]+

537.19145

235.3

[M]-

537.19255

235.3

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

623939-91-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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